/* This file was compiled by Laura Lynn Walsh, Beckman Institute, University of Illinois, 405 N. Mathews Ave., Urbana, IL 61801-2325 (217) 244-6764 lwalsh@nemo.life.uiuc.edu Suggested citations for use of this file are: L. L. Walsh, "Annotated PDB File Listing", Protein Science 1:5, Diskette Appendix (1992). L. L. Walsh, "Annotated PDB File Listing", personal communication, (1994). This work was begun while the author was working in the laboratory of Dr. Antony R. Crofts at the University of Illinois. LLW was supported by a grant from the National Science Foundations (NSF-DIR90-19063) during the early development of this work. That support is gratefully acknowledged. Date begun: November, 1990 Latest revision: April, 1994 (includes Jan, 1994 update) This file is an annotation of all of the Brookhaven Protein Data Bank files with actual coordinates. (The files beginning with pdb0 have been omitted until full coordinates are available.) The information has been taken from the Brookhaven Protein Data Bank and from original papers by authors listed in those files. Responsibility for the accuracy of the information is LLW's, who would welcome reports of errors and suggestions to extend the usefulness of the information. This information is provided for your use and no warranty about the correctness of the information is made. */ /* References: F. C. Bernstein, T. F. Koetzle, G. J. B., Williams, E. F. Meyer, Jr., M. D. Brice, J. R. Rodgers, O. Kennard, T. Shimanouchi, & M. Tasumi, "The Protein Data Bank: A Computer-based Archival File for Macromolecular Structures:, J. Mol. Biol. 112, 535-542 (1977). Macromolecular Structures 1991, Wayne A. Hendrickson & Kurt Wuthrich, eds. and Macromolecular Structures 1992, Wayne A. Hendrickson & Kurt Wuthrich, eds., Current Biology Limited, London, 1991, 1992. S. F. Altschul, W. Gish, W. Miller, E. W. Myers, & D. J. Lipman, "Basic Local Alignment Search Tool", J. Mol. Biol. 215, 403-410 (1990). S. Pascarella & P. Argos, "A Data Bank Merging Related Protein Structures and Sequences", Protein Engineering 5:2, 121-137 (1992). */ /* Description of Entries: The header line begins with the common name for the molecule(s) contained in the file. Commonly accepted names are used if possible, but in several cases, especially the immunoglobulin files, more descriptive names were used. The molecule name is followed by the source of the original sequence. In several cases, a protein is expressed in another organism, such as E. coli, but this is not generally noted. Under the protein name is one or more line(s) indicating the protein's se- quential and structural homologies to other files in the data bank. Infor- mation for sequence homologies was obtained by using the BLAST program blastp (Altschul et al.). Information for structural homologies was obtained from the Pascarella and Argos data files. The unique sequences in the PDB were all BLASTed against each other. Sequences with 50% identity were grouped together and one sequence was chosen as the group "name". Groups with lesser, but still signigicant homologies (a BLAST Poisson score of less than 1.0e-05, a cutoff chosen by inspection) are listed in brackets after the main group name. An entry of *** means that the peptide was too short to produce meaningful results. Following the sequence homology information is the structural homology group as listed in the database produced by Pascarella and Argos. This information is contained between braces ("{" and "}"). Separate domains of the proteins were classified separately and the residues to which the classification pertains are listed before the structure group name. If the protein was not included in the Pascarella and Argos paper, this information is omitted. The next line occasionally begins with DUP, which indicates that a listing can also be found under name of the other protein or nucleic acid whose coordinates are contained in the file. For example, the Eglin C and subtilisin complex is listed under both headers. The Eglin C listing is marked DUP. The file names from the Brookhaven Protein Data Bank have been abbreviated; only the XXXX part of the pdbXXXX.ent names is used. The columns following the PDB file name indicate the resolution for the x-ray data. If the data entry is derived from NMR data, "NMR" is in this field, since resolution is not applicable in this case. "---" indicates a model structure. A "CA" following the resolution information indicates that the entry contains coordinate information only for the alpha carbons. The body of the entry indicates how many chains are in the "complete" molecule, how many chains are included in the file, and the number of amino acids (or other repeating unit in the case of non-proteins) in each chain [in brackets]. In some cases, I am not able to tell if the protein is multimeric or not (either the literature doesn't mention it or I haven't yet gotten the applicable literature reference). For these files the chain multiplicity is marked "?", e.g., "dimer?" "UNK" in the body of the entry indicates that all or part of the amino acid sequence is unknown. I have listed any co-factors, ions, or other HETATMS present in the data file and included any other information that might help to distinguish that specific entry from another similar entry. I have included any information I had that could help in interpreting the data in the entry. The following abbreviations are used for various HETATMS: 2GP = 2'-guanylic acid ABA = alpha-amino-N-butyric acid AMP, ADP, ATP = adenosine mono-, di-, and tri- phosphates ACO = acetyl coenzyme A DMF = dimethylformamide F6P = fructose-6-phosphate FAD = flavin-adenine dinucleotide FBP = D-fructose-1,6-bisphosphate FDP = fructose-2,6-bisphosphate FMN = flavin mononucleotide FUC = fucose GAL = D-galactose GLC = glucose GMP, GDP, GTP = guanosine mono-, di-, and tri- phosphates HEM = protoporphyrin IX MAN = alpha-D-mannose MTX = methotrexate NAD = nicotine adenine dinucleotide NADP = nicotine adenine dinucleotide phosphate NAG = N-acetyl-D-glucosamine NGA = N-acetyl-D-galactosamine PLP = pyridoxal-5'-phosphate SEO = beta-mercaptoethanol SOR = D-sorbitol UMP = 2'-deoxyuridine 5'-monophosphate XLS = D-xylose XYL = xylitol Other abbreviations and symbols: SS(s) = disulfide bond(s) *** = chain did not score high enough in BLAST to classify */ 3-Alpha-20-Beta-Hydroxysteroid Dehydrogenase (Streptomyces hydrogenans) (1hsd.A: 1hsd.A) {a/b doubly wound para beta} 1hsd 2.6 CA tetramer (a4) - 4 chains given [255]; holo 434 Cro Repressor Protein (Phage 434) (2cro: 2cro [1r69]) {alpha} [repressor] 2cro 2.35 monomer in solution - 1 chain given [71]; dimer in crystal, but dimerizes differently when bound to DNA; 17 waters 3cro 2.5 dimer + dsDNA (a2 + d2) - 4 chains given [71, 20]; 25 waters 434 Repressor Protein - N Terminal Domain (Phage 434) (1r69: 1r69 [2cro]) {alpha} [repressor] 1per 2.5 dimer + dsDNA (a2 + d2) - 4 chains given [69, 20]; 40 waters 1pra NMR monomer in solution - 20 models given [69]; multiple models confuse some display programs 1r69 2.0 monomer in solution - 1 chain given [69]; 34 waters 1rpe 2.5 dimer + dsDNA (a2 + cd) - 4 chains given [69, 21, 19]; 36 waters 2or1 2.5 dimer + dsDNA (a2 + d2) - 4 chains given [69, 20]; 44 waters Acetylcholinesterase (Torpedo californica) (1ace: 1ace [1thg]) {a/b doubly wound para beta} 1ace 2.8 dimer - 1 chain given [537]; 1 acetylcholine and 71 waters; 3 SSs Achromobacter Protease I (Achromobacter lyticus M497-1) (1arb: 1arb) {misc anti beta} 1arb 1.2 monomer? [268]; 153 waters; 3 SSs 1arc 2.0 monomer? [268]; 1 N-alpha-P-tosyl-L-lysine chloromethyl ketone and 72 waters; 3 SSs Acid Proteinase Penicillopepsin (Penicillium janthinellum) (3app: 2apr [3psg] [1smr.A] [1lya.B] [3psg] [1mpp]) {domain 1: 1-174: multiple anti beta} {domain 2: 175-323: multiple anti beta} [ac_prot] 3app 1.8 monomer [323]; supersedes 2app; 318 waters; 1 SS 1apt 1.8 monomer + inhibitor - 2 chains given [323, 4]; 1 isovaleric acid, 1 statine analogue, 1 MAN, and 247 waters; 1 SS 1apu 1.8 monomer + inhibitor - 2 chains given [323, 4]; transition state inhibitor; 1 isovaleric acid, 1 statine, 1 ethyl group linked to statine, 1 MAN, and 315 waters; 1 SS 1apv 1.8 monomer + inhibitor - 2 chains given [323, 5]; transition state inhibitor; 1 isovaleric acid, 1 2,2-difluoro-3-hydrostatone, 1 n-methylamide, 1 cyclic xylose, 1 dimethylformamide, 1 MAN, and 277 waters; 1 SS 1apw 1.8 monomer + inhibitor - 2 chains given [323, 5]; transition state inhibitor; 1 isovaleric acid, 1 2,2-difluorostatine, 1 n-methyl- amide, 1 cyclic xylose, 1 MAN, 1 sulfate, and 295 waters; 1 SS 1ppl 1.7 monomer + inhibitor - 2 chains given [323, 5]; 1 isovaleric acid, 1 phosphate modified leucine, 1 methyl ester of phe with N re- placed by OP, 1 MAN, 1 cyclic xylose, 1 sulfate, and 276 waters; 1 SS 1ppm 1.7 monomer + inhibitor - 2 chains given [323, 5]; 1 carbobenzoxy group, 1 phosphate modified leucine, 1 methyl ester of phe with N replaced by OP, 1 MAN, 1 cyclic xylose, 1 sulfate, and 306 waters; 1 SS Acid Proteinase Rhizopuspepsin (Rhizopus chinensis) (2apr: 2apr [3psg] [1smr.A] [1lya.B] [3psg] [1mpp]) {domain 1: 1-178: multiple anti beta} {domain 2: 1-178: multiple anti beta} [ac_prot] 2apr 1.8 monomer [325]; supersedes 1apr; 1 Ca++; 373 waters; 2 SSs 3apr 1.8 monomer + inhibitor [325, 8]; inhibitor has reduced bond; 344 waters; 2 SSs 4apr 2.5 monomer + pepstatin-like renin inhibitor [325, 9]; 1 isovaleric acie, 1 statine, 1 terminal amide, 312 waters; 2 SSs 5apr 2.1 monomer + pepstatin-like renin inhibitor [325, 9]; 1 isobutyryl, 1 statine, 1 thioethylamine, 1 Ca++ and 286 waters; 2 SSs 6apr 2.5 monomer + pepstatin [325, 6]; 1 isovaleric acid, 2 statine, and 222 waters; 2 SSs Mitochondrial Aconitase (Bos taurus) (8acn: 8acn) {domain 1: 2-531: a/b multiple para beta} {domain 2: 532-754: a/b misc para + anti beta} [acn+] 8acn 2.0 monomer [754]; 1 Fe4-S4 cluster, 1 nitroisocitrate and 321 waters 1aco 2.05 monomer? [754]; 1 Fe4-S4 cluster, 1 aconitate ion, and 304 waters 1nis 2.05 monomer [754]; major inhibitor occupancy form; 1 Fe4-S4, 1 nitro- citrate and 290 waters 1nit 2.05 monomer [754]; minor inhibitor occupancy form; 1 Fe4-S4, 1 sulfate, and 290 waters Aconitase (Sus scrofa) (6acn: 8acn) {domain 1: 2-531: a/b multiple para beta} {domain 2: 532-754: a/b misc para + anti beta} [acn] 5acn 2.1 monomer [754]; 1 inactive Fe3-S4, 1 sulfate, 1 tricarballylic acid, and 407 waters 6acn 2.5 monomer [754]; 1 active Fe4-S4, 1 sulfate, 1 tricarballylic acid, and 407 waters 7acn 2.0 monomer [754]; 1 active Fe4-S4, 1 isocitrate and 338 waters Actin (Oryctolagus cuniculus) (1atn.A: 1atn.A) {a/b para beta} DUP1atn 2.8 monomer + deoxyribonuclease I - 2 chains given [373, 260]; 1:1 indefinitely large multimer; methylated A:H73; 2 NAGs, 1 alpha- D-mannose, 1 ATP, 4 divalent metals, probably Ca++; 2 SSs Actinidin (Actinidia chinensis) (2act: 2act [9pap]) {domain 1: misc anti alpha + anti beta} {domain 2: up down anti beta} [pap] 2act 1.7 monomer [220]; supersedes 1act; 2 O's bound to SG of C25, 1 ammonium ion, and 272 waters; 3 SSs 1aec 1.86 monomer [218]; 1 N-(L-3-trans-carboxyoxirane-2-carbonyl)-L- leucyl)-amido (4-guanido) butane and 268 waters; 3 SSs Actinoxanthin (Actinomyces globisporus, number 1131) (1acx: 1acx [2mcm] [1noa]) {Greek anti beta} [acx] 1acx 2.0 monomer [108]; 2 SSs Acyl Carrier Protein (Escherichia coli B) (1acp: 1acp) {alpha} 1acp NMR monomer? - 2 models given [77]; model 1 better; some chirality errors in each model; multiple models confuse some display programs Acyl-Coenzyme A Binding Protein (Bos taurus) (2abd: 2abd) {misc anti alpha} 2abd NMR monomer? - 29 models given [86]; multiple models confuse some display programs 1aca NMR monomer? - 20 models given [86]; 1 ACO and 1 palmitic acid; multiple models confuse some display programs Acylphosphatase (Equus caballus) (1aps: 1aps) {a/b open faced anti beta} 1aps NMR monomer - 5 models given [98]; multiple models confuse some display programs N-ADA (Escherichia coli) (1adn: 1adn) {a/b anti beta} 1adn NMR monomer - 14 models given [92]; 1 Zn++; multiple models confuse some display programs Adenosine Deaminase (Mus musculus) (1add: 1add) {a/b singly wound para beta} [barrel] 1ada 2.4 CA monomer [352]; 1 6-hydroxy-1,6-dihydro purine nucleoside and 1 Zn 1add 2.4 monomer [349]; 1 1-deaza-adenosine, 1 Zn++, and 110 waters Adenylate Kinase Isoenzyme 3 (Bos taurus) (1ak3.A: 1ak3.A [1ake.A] [3adk]) {a/b doubly wound para beta} 1ak3 1.9 monomer - 2 chains given [225]; 2 AMPs and 2 sulfates Adenylate Kinase (Escherichia coli) (1ake.A: 1ake.A [1ak3.A] [3adk]) {a/b doubly wound para beta} 1ake 1.9 monomer? - 2 chains given [214]; 2 inhibitors: pa,pe-bis(adeno- sine-5') pentaphosphates and 378 waters Adenylate Kinase (Sus scrofa) (3adk: 3adk [1ake.A] [1ak3.A]) {a/b doubly wound para beta} [nbd] 3adk 2.1 monomer [195]; supersedes 2adk; 2 sulfates Adipocyte Lipid-Binding Protein (Mus musculus) (1alb: 2hmb [1icm] [1opb.A] [1mdc]) {up down anti beta} 1alb 2.5 monomer? [131]; 69 waters Agarose (Rhodophycae) 1aga 3.0 sugar polymer; NOT PROTEIN; 2 chains [6, 6]; 3,6-anhydro- L-galactose and GAL Alamethicin (Trichoderma viride) (1amt.A: 1amt.A) {alpha} 1amt 1.5 multimer (an, where n depends on concentration) - 3 chains given [21]; chains include 24 AIBs & 3 PHLs; 2 acetonitriles and 13 methanols; forms voltage-gated ion channels in lipid bilayer; membrane protein Alcohol Dehydrogenase (Equus caballus) (2ohx.A: 2ohx.A [1sdg]) {domain 1: 1-174+321-374: a/b doubly wound para beta} {domain 2: 175-320: a/b multiple beta} [nbd] 1adf 2.9 dimer (a2) - 1 chain given [374]; 1 beta-methylene thiazole-4- carboxamide adenine dinucleotide, 2 Zn++s, and 34 waters 1adg 2.7 dimer (a2) - 1 chain given [374]; 1 beta-methylene selenazole-4- carboxamide adenine dinucleotide, 2 Zn++s, and 52 waters 5adh 2.9 dimer (a2) - 1 chain given [374]; apo; 1 ADP-ribose, 2 Zn++s, 1 2-methyl-2,4-pentanediol and 295 waters 6adh 2.9 dimer (a2) - 2 chains given [374]; holo; 2 NADs, 2 dimethyl sulf- oxides, and 2 Zn++s 7adh 3.2 dimer (a2) - 2 chains given [374]; isonicotinamidylated; 2 Zn++s 8adh 2.4 dimer (a2) - 1 chain given [374]; apo; supersedes 4adh; 2 Zn++s and 168 waters 2ohx 1.8 dimer (a2) - 2 chains given [374]; holo; 2 NADs, 2 dimethyl sulfoxides, 4 Zn++s, and 459 waters 2oxi 2.1 dimer (a2) - 2 chains given [374]; holo; 2 Cu++s, 2 Zn++s, 2 NADs, 2 dimethyl sulfoxides, and 445 waters Alcohol Dehydrogenase (Homo sapiens) (1hdx.A: 2ohx.A [1sdg]) {domain 1: 1-174+321-374: a/b doubly wound para beta} {domain 2: 175-320: a/b multiple beta} [nbd+] 1hdx 2.5 dimer (a2) - 2 chains given [374]; beta-1 isoenzyme, 47R; 4 Zn++s, 2 NADs, 2 cyclohexanols, 1 Cl-, and 110 waters 1hdy 2.5 dimer (a2) - 2 chains given [374]; beta-2 isoenzyme, 47H; 4 Zn++s, 2 NADs, 2 4-iodopyrazole, 1 Cl-, and 105 waters 1hdz 2.45 dimer (a2) - 2 chains given [374]; beta-1 isoenzyme R47G mutant; 4 Zn++s, 2 NADs, 1 Cl-, and 83 waters 3hud 3.2 dimer (a2) - 2 chains given [374]; beta-1 isoenzyme; 4 Zn++s and 2 NADs Aldolase A (Homo sapiens) (1ald: 1fba.A) {a/b singly wound para beta} [barrel+] 1ald 2.0 tetramer - 1 chain given [363]; Insight-derived coordinates for substrates, glyceraldehyde-3-phosphate, and dihydroxyacetone phosphate, are included in a remark. Aldose Reductase (Homo sapiens) (1ads: 1ads) {a/b singly wound para beta} [barrel+] 1abn 2.4 CA monomer? [315]; C298S mutant; 1 NADP+ and 104 waters 1ads 1.6 monomer? [315]; 1 NADP+ and 104 waters Alkaline Phosphatase (Escherichia coli) (1alk.A: 1alk.A) {a/b doubly wound para beta} 1alk 2.0 dimer? (a2) - 2 chains given [449]; 4 Zn++s, 2 Mg++s, 2 phos- phates, and 6 waters; 4 SSs Alpha-1 (synthetic) (1al1: 1dpi) {alpha} 1al1 2.7 tetramer or hexamer - 1 chain given [13]; designed amphiphilic peptide; 1 sulfate Acid Alpha Amylase (Aspergillus niger) (2aaa: 6taa [1cgt]) {domain 1: 1-353: a/b singly wound para beta} [barrel+] {domain 2: 354-476: anti beta} 2aaa 2.1 monomer [484]; 2 Ca++s and 350 waters; 4 SSs Taka Alpha Amylase (Aspergillus oryzae) (6taa: 6taa [1cgt]) {a/b singly wound para beta} [barrel] 2taa 3.0 monomer [478]; supersedes 1taa; 1 Ca++; 4 SSs 6taa 2.1 monomer [478]; 2 Ca++s and 239 waters; 4 SSs Beta-Amylase (Glycine max) (1btc: 1btc) {a/b singly wound para beta} [barrel+] 1btc 2.0 monomer? [491]; 4 SEOs, 6 GLCs, 1 sulfate, and 318 waters Alpha-1 Antichymotrypsin (Homo sapiens) (2ach.A: 2ach.A [1ova.A] [7api.A] [1pai.A] [1hle.A] [1hle.B]) (2ach.B: 2ach.B [1pai.B] [7api.B]) {a/b multiple anti beta} 2ach 2.7 monomer (cleaved) - 2 chains given [360, 40]; 4 NAGs, 1 MAN, 1 phosphate, and 86 waters Alpha-1 Antitrypsin (Homo sapiens) *Cleavage of original monomer yields 3 chains - 3rd "chain" is 1 Cys residue. (7api.A: 7api.A [1ova.A] [2ach.A] [1pai.A] [1hle.A] [1hle.B]) (7api.B: 7api.B [1pai.B] [2ach.B]) {a/b multiple anti beta} 7api 3.0 monomer* - 3 chains given [347, 36, 1]; modified; structural change; tetragonal form 1; supersedes 5api; 7 NAGs, 3 MANs, and 141 waters 8api 3.1 monomer* - 3 chains given [347, 36, 1]; modified; structural change; hexagonal form; supersedes 6api; 7 NAGs, 3 MANs, and 159 waters 9api 3.0 monomer* - 3 chains given [347, 36, 1]; modified; structural change; tetragonal form 2; 7 NAGs and 3 MANs Alpha-Amylase Inhibitor HOE-467A (Tendamistat) (Streptomyces tendae, 4158) (1hoe: 1hoe) {SS rich anti beta} [hoe] 2ait NMR monomer - 9 models given [74]; multiple models confuse some dis- play programs; 2 SSs 3ait NMR monomer [74]; energy minimized model using AMBER; 2 SSs 4ait NMR monomer [74]; energy minimized model using FANTOM; 2 SSs 1hoe 2.0 monomer [74]; 23 waters; 2 SSs Alpha-Lytic Protease (Lysobacter enzymogenes) (2alp: 2alp [2sga]) {multiple anti beta} [s_prot] 2alp 1.7 monomer [198]; supersedes 1alp; gaps in numbering; 2 sulfates and 156 waters; 3 SSs 1lpr 2.12 monomer + peptide [a + i] - 2 chains given [198, 5]; M192A mutant; 1 methoxysuccinyl, 1 alanine boronic acid, 1 sulfate, and 177 waters; 3 SSs 2lpr 2.25 monomer + peptide [a + i] - 2 chains given [198, 5]; M192A mutant; 1 methoxysuccinyl, 1 valine boronic acid, 1 sulfate, and 180 waters; 3 SSs 3lpr 2.15 monomer + peptide [a + i] - 2 chains given [198, 5]; M192A mutant; 1 methoxysuccinyl, 1 norleucine boronic acid, 1 sulfate, and 181 waters; 3 SSs 4lpr 2.10 monomer + peptide [a + i] - 2 chains given [198, 5]; M192A mutant; 1 methoxysuccinyl, 1 leucine boronic acid, 1 sulfate, and 175 waters; 3 SSs 5lpr 2.13 monomer + peptide [a + i] - 2 chains given [198, 5]; M213A mutant; 1 methoxysuccinyl, 1 alanine boronic acid, 1 sulfate, and 147 waters; 3 SSs 6lpr 2.10 monomer + peptide [a + i] - 2 chains given [198, 5]; M213A mutant; 1 methoxysuccinyl, 1 norleucine boronic acid, 1 sulfate, and 174 waters 7lpr 2.05 monomer + peptide [a + i] - 2 chains given [198, 5]; M213A mutant; 1 methoxysuccinyl, 1 leucine boronic acid, 1 sulfate, and 149 waters 8lpr 2.25 monomer + peptide [a + i] - 2 chains given [198, 5]; M213A mutant; 1 methoxysuccinyl, 1 phenylalanine boronic acid, 1 sul- fate, and 147 waters; 3 SSs 9lpr 2.20 monomer + peptide [a + i] - 2 chains given [198, 5]; 1 methoxy- succinyl, 1 leucine boronic acid, 1 sulfate, and 184 waters; 3 SSs 1p01 2.0 monomer + inhibitor - 2 chains given [198, 4]; 1 valine boronic acid, 1 tert-butyloxycarbonyl anion, 1 sulfate, and 141 waters; 3 SSs 1p02 2.0 monomer + inhibitor - 2 chains given [198, 4]; 1 alanine boronic acid, 1 sulfate, and 141 waters; 3 SSs 1p03 2.15 monomer + inhibitor - 2 chains given [198, 4]; 1 valine boronic acid, 1 sulfate, and 141 waters; 3 SSs 1p04 2.55 monomer + inhibitor - 2 chains given [198, 4]; 1 isoleucine boronic acid, 1 sulfate, and 142 waters; 3 SSs 1p05 2.10 monomer + inhibitor - 2 chains given [198, 4]; 1 norleucine boronic acid, 1 sulfate, and 146 waters; 3 SSs 1p06 2.34 monomer + inhibitor - 2 chains given [198, 4]; 1 phenylalanine boronic acid, 1 sulfate, and 163 waters; 3 SSs 2p07 2.00 monomer [198]; M192A mutant; supersedes 1p07; 2 sulfates and 166 waters; 3 SSs 1p08 2.25 monomer + inhibitor - 2 chains given [198, 4]; M192A mutant; 1 phenylalanine boronic acid, 1 sulfate, and 142 waters; 3 SSs 1p09 2.20 monomer [198]; M213A mutant; 2 sulfates and 169 waters; 3 SSs 1p10 2.25 monomer + inhibitor - 2 chains given [198, 4]; M213A mutant; 1 valine boronic acid, 1 sulfate, and 148 waters; 3 SSs 1p11 1.93 monomer + inhibitor + peptide - 3 chains given [198, 5, 7]; 1 N- [(2S)-2-(phenoxy(1-R-(N-t-butyl-oxycarbonyl-L-alanyl-L-prolyl)- 1-amino-2-methylpropyl)phosphinyloxy)-propanoyl]-L-alanine methyl ester, 1 truncated inhibitor chain, 1 lactic acid, 1 sulfate, and 190 waters; 3 SSs 1p12 1.93 monomer + inhibitor - 2 chains given [198, 7]; 1 N-[(2S)-2- (phenoxy(1-R-(N-t-butyl-oxycarbonyl-L-alanyl-L-prolyl)-1-amino- 2-methylpropyl)phosphinyloxy)-propanoyl]-L-alanine methyl ester, 1 lactic acid, 1 sulfate, and 183 waters; 3 SSs Alzheimer's Beta-Amyloid Precursor Protein (Homo sapiens) (1aap.A: 1aap.A [9pti] [1dtx]) {SS rich anti beta} 1aap 1.5 monomer - 2 chains given [58]; protease inhibitor domain; 105 waters; 6 SSs Amicyanin (Paracoccus denitrificans) (1aaj: 1aaj [2plt] [1paz] [7pcy] [1plc]) {Greek anti beta} [plasto+] 1aaj 1.8 monomer? [105]; apo; 98 waters 1aan 2.0 monomer? [105]; 1 Cu++ and 88 waters DUP1mda 2.5 dimer? + electron-transfer partner protein (c2 + a2b2) - 6 chains given [103, 268, 121]; 2 O2s and 2 Cu++s; 12 SSs DUP2mta 2.4 monomer + methylamine dehydrogenase + cyt C551 (2c + a2b2 + 2d) - 4 chains given [105, 373, 125, 147]; 2 Os bound to indole ring of L:W57, 1 Cu++, 1 HEM with Fe++, 1 phosphate, and 127 waters; 7 SSs Annexin I (Homo sapiens) (1ain: 1ain [1ala]) {multiple anti alpha} 1ain 2.5 CA monomer? - [314]; 6 Cas; 1 SS Annexin V (Gallus gallus) (1ala: 1ala [1ain]) {multiple anti alpha} 1ala 2.25 monomer? - [316]; 3 Ca++s and 81 waters Annexin V (Homo sapiens) (1avh.A: 1ala [1ain]) {multiple anti alpha} 1avh 2.3 dimer? - 2 chains given [320]; hexagonal crystal form; 5 Ca++s, 4 sulfates, and 275 waters 1avr 2.3 dimer? - 2 chains given [320]; rhombohedral crystal form; 5 Ca++s, 2 sulfates, and 202 waters Antennapedia Homeodomain (Drosophila melanogaster) (2hoa: 2hoa [1hdd.C]) {anti alpha} 1ahd NMR monomer + dsDNA - 16 models, 3 chains given [68]; C39S mutant; multiple models confuse some display programs 1hom NMR monomer - 19 models given [68]; multiple models confuse some display programs 2hoa NMR monomer - 20 models given [68]; C39S mutant Antifreeze Polypeptide (Pseudopleuronectes americanus) (1atf: 1atf) {alpha} 1atf --- monomer [37]; non-experimental model Pokeweed Antiviral Protein Alpha (Phytolacca americana) (1apa: 1apa [1rtc]) {a/b misc anti beta} 1apa 2.3 monomer? [266]; 95 waters; 2 SSs Pokeweed Antiviral Protein (Phytolacca americana) (1paf.A: 1apa [1rtc]) {a/b misc anti beta} 1paf 2.5 monomer? - 2 chains given [262]; 87 waters; 4 SSs 1pag 2.8 monomer? - 2 chains given [262]; 2 formycins monophosphates and 78 waters; 4 SSs Apolipophorin III (Locusta migratoria) (1aep: 1aep) {up down anti alpha} 1aep 2.7 monomer? [161] Apolipoprotein D (Homo sapiens) (2apd: 2apd [1bbp.A] [1hbq]) {up down anti beta} 2apd --- 1 chain given [169]; non-experimental model; supersedes 1apd; 1 biliverdine IX alpha; 2 SSs Apolipoprotein E (Homo sapiens) (1lpe: 1lpe) {up down anti alpha} 1le2 3.0 monomer? [144]; LDL receptor binding domain; form E2: R158C mutant 1le4 2.5 monomer? [144]; LDL receptor binding domain; form E4: C112R mutant; 121 waters 1lpe 2.25 fragment [144]; LDL receptor binding domain; form E3, most common form; 121 waters L-Arabinose Binding Protein (Escherichia coli) (1abe: 1abe) {domain 1: a/b doubly wound para beta} {domain 2: a/b doubly wound para beta} [binding] 1abe 1.7 monomer [306]; supersedes 1abp; 1 alpha-L-arabinose, 1 beta-L- arabinose, and 227 waters 1abf 1.9 monomer [306]; 1 alpha-D-fucose, 1 beta-D-fucose, and 191 waters 5abp 1.8 monomer [306]; 1 alpha-D-galactose and 1 beta-D-galactose in same site and 236 waters 6abp 1.67 monomer [306]; M108L mutant; 1 alpha-L-arabinose, 1 beta-L-arabi- nose, and 205 waters 7abp 1.67 monomer [306]; M108L mutant; 1 alpha-D-fucose, 1 beta-D-fucose, and 193 waters 8abp 1.49 monomer [306]; M108L mutant; 2 alpha-D-galactose and 1 beta-D- galactose and 207 waters 9abp 1.97 monomer [306]; P254G mutant; 1 alpha-D-galactose and 1 beta- D-galactose in same site; 174 waters 1apb 1.76 monomer [306]: P254G mutant; 1 alpha-D-fucose and 1 beta-D- fucose in same site; 168 waters 1bap 1.75 monomer [306]; P254G mutant; 1 alpha-L-arabinose and 1 beta- L-arabinose in same site; 154 waters ARC Repressor (Salmonella bacteriophage P22) (1arr.A: 1arr.A) {misc anti alpha} 1arq NMR dimer (a2) - 16 models of 2 chains each given [53] 1arr NMR dimer (a2) - 2 chains given [53]; minimized average structure Ascorbate Oxidase (Cucurbita pepo medullosa) (1aoz.A: 1aoz.A) {domain 1: 1-128: up down anti beta} {domain 2: 129-333: up down anti beta} {domain 3: 334-552: up down anti beta} 1aoz 1.9 dimer? (a2) - 2 chains given [552]; 2 NAGs, 3 Cu++s, 1 Cu3-O2, 970 waters; 6 SSs 1aso 2.2 dimer? (a2) - 2 chains given [552]; reduced form; 9 Cu++s, 2 OH-s, 2 NAGs, and 969 waters; 6 SSs 1asp 2.6 dimer? (a2) - 2 chains given [552]; peroxide form; 9 Cu++s, 2 OH-s, 1 peroxides, 2 NAGs, and 967 waters; 6 SSs 1asq 2.3 dimer? (a2) - 2 chains given [552]; azide form; 9 Cu++s, 2 OH-s, 4 azides, 2 NAGs, and 970 waters; 6 SSs Asparaginase Type II (Escherichia coli) (3eca.A: 3eca.A) {domain 1: 1-210: a/b doubly wound para beta} {domain 2: 211-326: a/b doubly wound para beta} 3eca 2.4 tetramer? + Asp substrate - 8 chains given [326, 1]; 410 waters; 4 SSs Aspartate Aminotransferase (Escherichia coli) (1asm: 1asm [7aat.A] [1aat]) {a/b doubly wound para beta} [aat] 1aam 2.8 dimer (a2) - 1 chain given [396]; R292D mutant; 1 pyrodoxal- 5'-phosphate and 1 sulfate 1aaw 2.4 dimer (a2) - 1 chain given [396]; wt; 1 PLP and 3 waters 2aat 2.8 dimer (a2) - 1 chain given [396]; K258A mutant; 1 pyridoxamine phosphate; 1 sulfate 3aat 2.8 dimer (a2) - 1 chain given [396]; R386F mutant; 1 PLP and 1 sul- fate 1asl 2.60 dimer (a2) - 2 chains given [396]; wt; 2 2-methylaspartyl-pyri- doxal-5'-phosphates and 219 waters 1asm 2.35 dimer (a2) - 2 chains given [396]; wt; 2 PLPs, 2 maleic acids, and 223 waters 1asn 2.50 dimer (a2) - 2 chains given [396]; wt; 2 PLPs, 2 sulfates, and 228 waters 1spa 2.0 dimer (a2) - 1 chain given [396]; D222A mutant; 1 N-(1)- methylated pyridoxal-5'-phosphate-ammonia aldimine and 100 waters Cytosolic Aspartate Aminotransferase (Gallus gallus) (1aat: 1aat [1asm] [7aat.A]) {a/b doubly wound para beta} [aat+] 1aat 2.8 CA dimer [411]; complex with 2-oxo-glutaric acid Mitochondrial Aspartate Aminotransferase (Gallus gallus) (7aat.A: 7aat.A [1asm] [1aat]) {a/b doubly wound para beta} [aat+] 1ama 2.3 dimer (a2) - 1 chain given [401]; 1 N-pyridroxamine-5'-phospho- alpha-methyl aspartate and 312 waters 7aat 1.9 dimer (a2) - 2 chains given [401]; pH 7.5; 2 PLPs and 670 waters 8aat 2.3 dimer (a2) - 2 chains given [401]; pH 5.1; 2 PLPs and 600 waters 9aat 2.2 dimer (a2) - 2 chains given [401]; pH 7.5; 2 pyridoxamine phos- phate and 620 waters 1map 2.45 dimer (a2) - 1 chain given [401]; 1 L-aspartate-pyridoxal-5'- phosphate and 306 waters 1maq 2.3 dimer (a2) - 1 chain given [401]; 1 L-glutamate-pyridoxal-5'- phosphate and 303 waters 1tar 2.2 dimer (a2) - 2 chains given [401]; 2 PLPs and 228 waters 1tas 2.2 dimer (a2) - 2 chains given [401]; 2 PLPs bound to alpha-methyl- aspartic acids and 228 waters 1tat 2.2 dimer (a2) - 2 chains given [401]; orthorhombic crystal form; 2 PLPs Aspartate Carbamoyltransferase (Bacillus subtilis) (2at2.A: 2at2.A [8atc.A]) {domain 1: a/b doubly wound para beta} {domain 2: a/b doubly wound para beta} 2at2 3.0 CA trimer (a3) - 3 chains given [300] Aspartate Carbamoyltransferase (Escherichia coli) (8atc.A: 8atc.A [2at2.A]) {domain 1: a/b doubly wound para beta} {domain 2: a/b doubly wound para beta} (8atc.B: 8atc.B) {domain 1: 8-96: open face beta} [nbd] {domain 2: 97-153: open face beta} [nbd] 1acm 2.8 dodecamer (3[a2b2]) - 4 chains given [310, 153]; A: R54A and C: R54A mutant; R state; 2 N-(phosphonacetyl)-L-aspartates, 2 Zn++s, and 15 waters 2atc 3.0 dodecamer (3[a2b2]) - 2 chains given [305, 152]; unliganded; 1 Zn++; sequences of both subunits differ from all others in this group 8atc 2.5 dodecamer (3[a2b2]) - 4 chains given [310, 153]; R state; 2 N-(phosphonacetyl)-L-aspartate, 2 Zn++s, and 932 waters 1at1 2.8 dodecamer (3[a2b2]) - 4 chains given [310, 153]; R state; 2 malonates, 2 phosphonoacetamides, and 2 Zn++s; grown without ligands 2at1 2.8 dodecamer (3[a2b2]) - 4 chains given [310, 153]; R state; 2 phosphonoacetamides, 2 malonates, and 2 Zn++s; grown with ligands 3at1 2.8 dodecamer (3[a2b2]) - 4 chains given [310, 153]; T state; 2 phosphonoacetamides and 2 Zn++s; grown without ligands 4at1 2.6 dodecamer (3[a2b2]) - 4 chains given [310, 153]; T state; 2 ATPs and 2 Zn++s 5at1 2.6 dodecamer (3[a2b2]) - 4 chains given [310, 153]; T state; supersedes 7atc; 2 CTPs and 2 Zn++s 6at1 2.6 dodecamer (3[a2b2]) - 4 chains given [310, 153]; T state; supersedes 4atc; 2 Zn++s 7at1 2.8 dodecamer (3[a2b2]) - 4 chains given [310, 153]; R state; 2 phosphonoacetamides, 2 malonates, 2 Zn++s and 1 ATP 8at1 2.8 dodecamer (3[a2b2]) - 4 chains given [310, 153]; R state; 2 phosphonoacetamides, 2 malonates, 2 Zn++s, and 2 CTPs 1raa 2.5 dodecamer (3[a2b2]) - 4 chains given [310, 153]; T state; fast cooling SA refinement after 250 steps equilibration; 2 Zn++s, 2 CTPs, and 93 waters 1rab 2.5 dodecamer (3[a2b2]) - 4 chains given [310, 153]; T state; slow cooling SA refinement after 250 steps equilibration; 2 Zn++s, 2 CTPs, and 93 waters 1rac 2.5 dodecamer (3[a2b2]) - 4 chains given [310, 153]; T state; fast cooling SA refinement after 500 steps equilibration; 2 Zn++s, 2 CTPs, and 93 waters 1rad 2.5 dodecamer (3[a2b2]) - 4 chains given [310, 153]; T state; slow cooling SA refinement after 500 steps equilibration; 2 Zn++s, 2 CTPs, and 93 waters 1rae 2.4 dodecamer (3[a2b2]) - 4 chains given [310, 153]; T state; fast cooling SA refinement after 750 steps equilibration; 2 Zn++s, 2 CTPs, and 93 waters 1raf 2.5 dodecamer (3[a2b2]) - 4 chains given [310, 153]; T state; slow cooling SA refinement after 750 steps equilibration; 2 Zn++s, 2 CTPs, and 93 waters 1rag 2.4 dodecamer (3[a2b2]) - 4 chains given [310, 153]; T state; fast cooling SA refinement after 1000 steps equilibration; 2 Zn++s, 2 CTPs, and 93 waters 1rah 2.5 dodecamer (3[a2b2]) - 4 chains given [310, 153]; T state; slow cooling SA refinement after 1000 steps equilibration; 2 Zn++s, 2 CTPs, and 93 waters 1rai 2.5 dodecamer (3[a2b2]) - 4 chains given [310, 153]; T state; final refined structure; 2 Zn++s, 2 CTPs, and 93 waters ATX 1A (Anemonia sulcata) (1atx: 1atx [1sh1]) {SS rich anti beta} 1atx NMR monomer - 8 models given [46]; lowest energy conformation is model 1; has pseudo atoms, which confuse some display programs; 3 SSs Avidin (Gallus gallus) (1avd.A: 1avd.A) {up down anti beta} 1avd 2.7 tetramer (a4) - 2 chains given [128]; 2 biotins, 1 NAG, and 37 waters; 2 SSs 1ave 2.8 tetramer (a4) - 2 chains given [128]; apo; 2 NAGs and 21 waters; 2 SSs 2avi 3.0 tetramer (a4) - 2 chains given [128]; 2 biotins, 2 NAGs, and 74 waters Azurin (Alcaligenes denitrificans) (2aza.A: 2aza.A) {Greek anti beta} [plasto] 1aiz 1.8 monomer - 2 chains given [129]; 2 Cds, 4 sulfates, and 239 waters; 2 SSs 2aza 1.8 monomer - 2 chains given [129]; supersedes 1aza; oxidized; 2 Cu's, 3 sulfates, and 281 waters; 2 SSs 1azb 2.2 monomer - 2 chains given [129]; crystals obtained by removal of Cu from previously-formed crystals of oxidized holo-azurin; 2 Cu++s, 4 sulfates, and 246 waters; 2 SSs 1azc 1.8 monomer - 2 chains given [129]; crystals formed from apo- azurin; 2 Cu++s, 2 sulfates, and 246 waters; 2 SSs Azurin (Pseudomonas aeruginosa) (4azu.A: 2aza.A) {Greek anti beta} [plasto] 1azr 2.4 monomer - 4 chains given [128]; N47D mutant; 4 Cus, 1 nitrate, and 324 waters 1azu 2.7 monomer [128]; 1 Cu++; 1 SS 2azu 1.9 monomer - 4 chains given [128]; H35L mutant; 4 Cus, 1 nitrate, and 323 waters 3azu 2.1 monomer - 4 chains given [128]; H35Q mutant; 4 Cus and 281 waters 4azu 1.9 monomer - 4 chains given [128]; pH 5.5; 4 Cu++s, 1 nitrate, and 281 waters; 4 SSs 5azu 1.9 monomer - 4 chains given [128]; pH 9.0; 4 Cu++s, 1 nitrate, and 285 waters; 4 SSs Bacteriochlorophyll-A Protein (Prosthecochloris aestuarii, strain 2K) (3bcl: 3bcl) {open face anti beta} 3bcl 1.9 monomer [357]; supersedes 2bcl; many UNK residues; all ASP & ASN are ASX; all GLU & GLN are GLX; 7 bacteriochlorophyll A's and 116 waters Bacteriophage Phix174 Coat Protein (Bacteriophage Phix174) (2bpa.1: 2bpa.1) {domain 1: Greek anti beta} {domain 2: misc alpha + beta} (2bpa.2: 2bpa.2) {Greek anti beta} (2bpa.3: 2bpa.3) {coil} 2bpa 3.0 180mer (60abc) + DNA - 3 chains given [426, 175, 37, 5]; 178 waters Bacteriorhodopsin (Halobacterium halobium) (1brd: 1brd) {up down anti alpha} 1bac --- trimer - 1 chain given [248]; non-experimental model; all trans retinal 1bad --- trimer - 1 chain given [248]; non-experimental model; 13-cis retinal 1bha NMR fragment - 12 models of 1 chain given [71]; in SDS 1bhb NMR fragment - 12 models of 1 chain given [71]; in methanol-chloro- form 1brd 3.5* trimer - 1 chain given [248]; *resolution 3.5 in x and y directions, 10.0 in z; 1 retinal; no turns connecting helices; membrane protein Barnase (Bacillus amyloliquefaciens) (1brn.L: 1brn.L) {open face anti beta} 1ban 2.2 monomer - 3 chains given [110]; S91A mutant; 266 waters 1bao 2.2 monomer - 3 chains given [110]; Y78F mutant; 1 Zn++ and 213 waters 1brn 1.76 monomer + ssDNA - 4 chains given [110, 4]; 229 waters 1bsa 2.0 monomer - 3 chains given [110]; I51V mutant; 258 waters 1bsb 2.0 monomer - 3 chains given [110]; I76V mutant; 258 waters 1bsc 2.0 monomer - 3 chains given [110]; I88V mutant; 237 waters 1bsd 2.3 monomer - 3 chains given [110]; I96V mutant; 265 waters 1bse 2.0 monomer - 3 chains given [110]; L89V mutant; 187 waters 1rnb 1.9 monomer + dinucleotide - 2 chains given [110, 2]; recombinant form; dinucleotide is GC; 1 sulfate and 96 waters Barwin (Hordeum vulgare) (1bw4: 1bw4) {open face anti beta} 1bw3 NMR monomer? - 20 models given [125]; NOE and dihedral restraints; 3 SSs 1bw4 NMR monomer? - 20 models given [125]; NOE, dihedral, and hydrogen bond restraints; 3 SSs BDS-1 (Anemonia sulcata) (1bds: 1bds) {SS rich anti beta} 1bds NMR monomer [43]; minimized averaged structure; 3 SSs 2bds NMR monomer - 42 models given [43]; multiple models confuse some display programs; 3 SSs Bean Pod Mottle Virus - Middle Component (Bountiful bean) (1bmv.1: 1bmv.1) {Greek anti beta} (1bmv.2: 1bmv.2) {domain 1: Greek anti beta} {domain 2: Greek anti beta} 1bmv 3.0 120mer + RNA (60ab + r) - 3 chains given [198, 374, 11]; middle component; unusual numbering system Bilin Binding Protein (Pieris brassicae) (1bbp.A: 1bbp.A [2apd] [1hbq]) {up down anti beta} 1bbp 2.0 tetramer (a4) - 4 chains given [173]; 4 biliverdin IX gammas and 424 waters Bira Bifunctional Protein (Escherichia coli) (1bia: 1bia) {domain 1: 1-64: crossed alpha + anti beta} {domain 2: 65-270: a/b doubly wound anti beta + alpha wedge} {domain 3: 271-317: Greek anti beta} 1bia 2.3 monomer? [321]; 43 waters 1bib 2.8 monomer? [321]; 1 biotinylated lysine and 19 waters Blood Coagulation Factor X (Bos taurus) (1apo: 1apo) {SS rich anti beta} 1apo NMR fragment - 13 models given [42]; N-terminal domain; 1 hydroxide; multiple models confuse some display programs; 3 SSs Bowman-Birk Inhibitor (Phaseolus angularis) (1tab.I: 1pi2 [4mt2]) {SS rich anti beta} DUP1tab 2.3 monomer + trypsin protease [82, 223]; much of density for inhibitor is missing; 140 waters; 10 SSs Bowman-Birk Proteinase Inhibitor (Glycine max) (1bbi: 1pi2 [4mt2]) {SS rich anti beta} 1bbi NMR monomer [71]; minimized average structure; 7 SSs 2bbi NMR monomer - 16 models given [71]; multiple models confuse some display programs; 7 SSs Bowman-Birk Proteinase Inhibitor II (Glycine max) (1pi2: 1pi2 [4mt2]) {SS rich anti beta} 1pi2 2.5 monomer? [63]; 7 SSs Alpha Bungarotoxin (Bungarus multicinctus) source and compound same as 1nbt; seq differs (2abx.A: 2abx.A [1cdt.A] [1nbt.A] [3ebx] [2ctx] [1fas]) {SS rich anti beta} [tox+] 1abt NMR monomer? + NACHR peptide - 4 models of 2 chains each [74, 12]; 5 SSs 2abx 2.5 dimer (a2) - 2 chains given [74]; supersedes 1abx; 20 waters; 10 SSs Bungarotoxin (Bungarus multicinctus) source and compound same as 2abx; seq differs (1nbt.A: 1nbt.A [1cdt.A] [2abx.A] [3ebx] [2ctx] [1fas]) {SS rich anti beta} [tox+] 1nbt NMR dimer (a2) - 12 dimeric models given [66]; seq differs from 2abx; some models have wrong chirality for Thr and/or Ile side chains; multiple models confuse some display programs; 10 SSs C5A (Sus scrofa domestica) (1c5a: 1c5a) {up down anti alpha} 1c5a NMR monomer - 41 models given [73]; des-Arg 74; pH 3.0, 25K; multiple models confuse some display programs; 3 SSs Calbindin (Calcium-Binding Protein) (Bos taurus) (4icb: 4icb [2sas] [1osa] [1rro] [4cpv] [1rec]) {misc anti alpha} [ca_bind] 2bca NMR monomer [76]; D9K form; P43G mutant; minimized average structure 2bcb NMR monomer - 32 models given [76]; D9K form; P43G mutant 1boc NMR monomer - 29 models given [76]; D9K form; A15D, P20G, and P43M mutant 1bod NMR monomer - 24 models given [74]; D9K form; A14DEL, A15D, P20G, N21DEL, and P43M mutant 3icb 2.3 monomer [75]; D9K form; supersedes 2icb; 2 Ca++s, 1 sulfate, and 36 waters 4icb 1.6 monomer [76]; D9K form; recombinant form with extra N terminal residue; 2 Ca++s and 57 waters Calbindin D9K (Sus scrofa) (1cb1: 4icb [2sas] [1osa] [1rro] [4cpv] [1rec]) {up down anti alpha} 1cb1 NMR monomer - 13 models given [78]; multiple models confuse some display programs Calcium-Binding Parvalbumin B (Cyprinus carpio) (4cpv: 4cpv [2sas] [4icb] [1osa] [1rro] [1rec]) {misc anti alpha} 1cdp 1.6 monomer [109]; 2 Cd++s and 73 waters 4cpv 1.5 monomer [109]; pI 4.25; 2 Ca++s and 74 waters 5cpv 1.6 monomer [109]; supersedes 1cpv, 2cpv, & 3cpv; 2 Ca++s and 74 waters Calmodulin (Bos taurus and Rattus rattus) (3cln: 1osa [2sas] [4icb] [1rro] [4cpv] [1rec]) {misc anti alpha} 2cln --- monomer - 1 chain given [148]; non-experimental model; 4 Ca++s, 2 trifluoperazines, 3 methyls for K115 and 4 waters 3cln 2.2 monomer [148]; supersedes 1cln; 4 Ca++s and 69 waters 1trc 3.6 monomer - 2 chains given [71]; C terminal fragment; residue 129 is D vs. N in 3cln; 4 Ca's Calmodulin (Drosophila melanogaster) (4cln: 1osa [2sas] [4icb] [1rro] [4cpv] [1rec]) {misc anti alpha} 2bbm NMR monomer + peptide - 2 chains given [148, 26]; minimized average structure; 4 Ca++s; compact form 2bbn NMR monomer + peptide - 21 models of 2 chains given [148, 26]; 4 Ca++s; multiple models confuse some display programs 4cln 2.2 monomer [148]; 4 Ca++s and 78 waters; extended form Calmodulin (Homo sapiens) (1cll: 1osa [2sas] [4icb] [1rro] [4cpv] [1rec]) {misc anti alpha} 1cll 1.7 monomer [148]; 4 Ca++s, 1 ethanol, and 139 waters Calmodulin (Paramecium tetraurelia) (1osa: 1osa [2sas] [4icb] [1rro] [4cpv] [1rec]) {misc anti alpha} 1clm 1.8 monomer [148]; 4 Ca++s and 71 waters 1osa 1.68 monomer [148]; 4 Ca++s and 172 waters Canavalin (Canavalia ensiformis) (1cau.A: 1cau.A [1cau.B] [1phs]) {domain 1: 44-183,212-224: Greek anti beta} {domain 2: 184-211: crossed alpha} (1cau.B: 1cau.B [1cau.A] [1phs]) {domain 1: 241-386,414-424: Greek anti beta} {domain 2: 387-413: crossed alpha} 1cau 2.3 monomer, cleaved - 2 chains given [181, 184]; proteolyzed; P 21 3 1cav 2.6 monomer, cleaved - 2 chains given [181, 184]; proteolyzed; P 63 1caw 2.6 monomer, cleaved - 2 chains given [181, 184]; proteolyzed; R 3 1cax 2.6 monomer, cleaved - 6 chains given [181, 184]; proteolyzed; C 2 2 21 Canine Parvovirus Viral Protein 2 (Canine Parvovirus, Strain D) (2cas: 2cas) {misc anti beta + coil} 2cas 3.0 60mer (a60) - 1 chain given [548]; empty capsid form; 87 waters; 1 SS 2dpv 3.25 60mer (a60) + DNA - 2 chains given [584, 11]; 2 divalent metal ions; 1 SS Carbonic Anhydrase I, Form B (Carbonate Dehydratase) (Homo sapiens) (2cab: 2ca2) {a/b open face anti beta + 1 anti beta + 3 alphas} [carbonic] 2cab 2.0 monomer [261]; supersedes 1cab; 1 Zn++ Carbonic Anhydrase II (Homo sapiens) (2ca2: 2ca2) {a/b open face anti beta + 1 anti beta + 3 alphas} [carbonic] Protein with 260 residues is recombinant form: it has N-terminal M. 12ca 2.4 monomer [260]; V121A mutant; 1 Zn++, 1 Hg++, and 87 waters 1bcd 1.9 monomer [260]; 1 Zn++, 1 trifluoromethane sulphonamide, and 215 waters 1bic 1.9 monomer [260]; T200H mutant; 1 Zn++, 1 bicarbonate, 1 methyl Hg+, and 208 waters 1ca2 2.0 monomer [259]; supersedes 1cac; 1 Zn++ and 167 waters 2ca2 1.9 monomer [259]; 1 Zn++, 1 Hg++, 1 thiocyanate ion, and 172 waters 3ca2 2.0 monomer [259]; 1 Zn++, 2 Hg++s, 1 3-mercuri-4-aminobenzene- sulfonamide, and 172 waters 4ca2 2.1 monomer [260]; 1 Zn++, 1 Hg++, and 102 waters 5ca2 2.1 monomer [260]; T200S mutant; 1 Zn++. 1 Hg++, and 119 waters 6ca2 2.5 monomer [260]; V143F mutant; 1 Zn++. 1 Hg++, and 83 waters 7ca2 2.4 monomer [260]; V143G mutant; 1 Zn++. 1 Hg++, and 89 waters 8ca2 2.4 monomer [260]; V143H mutant; 1 Zn++. 1 Hg++, and 66 waters 9ca2 2.8 monomer [260]; V143Y mutant; 1 Zn++. 1 Hg++, and 76 waters 1ca3 2.3 monomer [260]; pH 5.7; 1 Zn++, 1 Hg++, and 112 waters 4cac 2.2 monomer [260]; form C; pH 6; 1 Zn++ and 160 waters 5cac 2.2 monomer [259]; 1 Zn++, 1 hydrogen sulfite, and 152 waters 1cah 1.88 monomer [259]; 1 Co++, 1 bicarbonate, and 217 waters 1cai 1.8 monomer [260]; E106A mutant; 1 Zn++, 1 sulfate, and 206 waters 1caj 1.9 monomer [260]; E106D mutant; 1 Zn++, 1 sulfate, and 208 waters 1cak 1.9 monomer [260]; E106Q mutant; 1 Zn++, 1 sulfate, and 209 waters 1cal 2.2 monomer [260]; T199A mutant; 1 Zn++ and 209 waters 1cam 1.7 monomer [260]; T199A mutant; 1 Zn++, 1 bicarbonate, and 214 waters 1can 1.9 monomer [260]; 2 Hg++s, 1 nitrate, and 231 waters 1cao 1.9 monomer [260]; 1 Zn++, 1 S, and 230 waters 1cay 2.1 monomer [260]; 1 Zn++, 1 acetate, and 217 waters 1caz 1.9 monomer [260]; E106Q mutant; 2 Zn++s, 1 acetate, and 210 waters 2cba 1.54 monomer [260]; 50mm Tris, 3M ammonium sulfate, pH 7.8; 1 Zn++ and 220 waters 2cbb 1.67 monomer [260]; 80mm sodium citrate, 2.4M ammonium sulfate, pH 6.0; 1 Zn++ and 220 waters 2cbc 1.88 monomer [260]; 50mm Tris, 3M ammonium sulfate, 0.2 M formate, pH 7.6; 1 Zn++, 1 Hg++, 1 formic acid, and 217 waters 2cbd 1.67 monomer [260]; 2.4M ammonium sulfate, 0.3M sodium bisulfite, pH 7.3; 1 Zn++, 1 hydrogen sulfite, and 217 waters 2cbe 1.82 monomer [260]; 50mm Tris, 3M ammonium sulfate, 2mm dipicolinate, pH 7.8; 218 waters 1cil 1.6 monomer [259]; 1 (4S-trans)-4-(ethylamino)-5,6-dihydro-6-methyl- 4H-thieno(2,3-B)thiopyran-2-sulfonamide-7,7-dioxide, 1 Zn++, and 197 waters 1cim 2.1 monomer [259]; 1 (4S-trans)-4-(amino)-5,6-dihydro-6-methyl-4H- thieno(2,3-B)thiopyran-2-sulfonamide-7,7-dioxide, 1 Zn++, 1 methyl Hg+, and 159 waters 1cin 2.1 monomer [259]; 1 (4S-trans)-4-(methylamino)-5,6-dihydro-6-methyl- 4H-thieno(2,3-B)thiopyran-2-sulfonamide-7,7-dioxide, 1 Zn++, 1 methyl-Hg+, and 159 waters 1cra 1.9 monomer [260]; 1,2,4-triazole; 1 Zn++, 1 Hg++, and 225 waters 1cva 2.25 monomer [259]; T199V mutant; 1 Zn++, 1 azide, and 94 waters 1cvb 2.4 monomer [259]; T199V mutant; 1 Zn++, 1 sulfate, and 95 waters 1cvc 2.3 monomer [259]; H94D mutant; 1 Zn++, and 112 waters 1dca 2.2 monomer [260]; T199C mutant; 1 Zn++ and 100 waters 1dcb 2.1 monomer [260]; T199C mutant; 1 Zn++ and 93 waters 1hca 2.3 monomer [260]; 1 Zn++, 1 Hg++ (bound to C206), and 68 waters 1hea 2.0 monomer [260]; L198R mutant; 1 Zn++, 1 Hg++ (bound to C206), and 110 waters 1heb 2.0 monomer [260]; L198E mutant; 1 Zn++, 1 Hg++ (bound to C206), and 107 waters 1hec 2.0 monomer [260]; L198H mutant; 1 Zn++ and 91 waters 1hed 2.0 monomer [260]; L198A mutant; 1 Zn++, 2 Hg++s (bound to C206), and 107 waters 1hva 2.3 monomer [260]; H94C mutant; 38 waters 1mua 1.7 monomer [256]; P202A mutant; 1 Zn++, 1 Hg++, and 91 waters 1ray 1.8 monomer [260]; 1 Zn++, 1 azide, and 217 waters 1raz 1.9 monomer [260]; 1 Zn++, 1 bromine, and 218 waters 1rza 1.9 monomer [260]; 1 Co++, 1 dioxygen, and 218 waters 1rzb 1.8 monomer [260]; pH 6.0; 1 Co++, 1 sulfate, and 216 waters 1rzc 1.9 monomer [260]; 2 Cu++s, 1 dioxygen, and 216 waters 1rzd 1.9 monomer [260]; 1 Mn++, 1 sulfate, and 216 waters 1rze 1.9 monomer [260]; 1 Ni++, 1 sulfate, and 217 waters Carboxypeptidase A (Bos taurus) (2ctb: 2ctb [1cpb] [1pba]) {a/b misc para beta} [cpa] (2ctb) 1cbx 2.0 monomer [307]; 1 L-benzylsuccinate inhibitor, 1 Zn++, and 178 waters; 1 SS 3cpa 2.0 monomer + peptide - 2 chains given [307, 2]; supersedes 1cpa; 1 glycyl-L-tyrosine; 1 Zn++; 1 SS 4cpa 2.5 monomer + potato inhibitor + Gly - 3 chains [307, 38, 1]; super- sedes 1cpa; 1 Zn++; 4 SSs 5cpa 1.54 monomer [307]; 1 Zn++ and 192 waters; 1 SS 6cpa 2.0 monomer [307]; 1 O-[[(1R)-[[N-phenylmethoxycarbonyl-L-alanyl] amino]ethyl]hydroxyphosphinyl-L-3-phenyllactate, 1 Zn++, and 149 waters; 1 SS 7cpa 2.0 monomer [307]; 1 O-(((1R)-((N-(phenylmethoxycarbonyl)-L-phenyl- alanyl)amino)isobutyl)hydroxyphosphinyl)-L-3-phenyllactate, 1 Zn++, and 222 waters; 1 SS 8cpa 2.0 monomer [307]; 1 O-(((1R)-((N-(phenylmethoxycarbonyl)-L-alanyl) amino)methyl)hydroxyphosphinyl)-L-3-phenyllactate, 1 Zn++, and 254 waters; 1 SS 1cps 2.25 monomer [307]; 1 [L-(-)-2-carboxy-3-phenylpropyl]methyl-sulfodi- imine, 1 Zn++, and 122 waters; 1 SS 2ctb 1.5 monomer [307]; 1 Zn++ and 218 waters; 1 SS 2ctc 1.4 monomer [307]; 1 L-phenyl lactate, 1 Zn++, and 181 waters; 1 SS Carboxypeptidase A (Sus scrofa) (1pca: 2ctb [1cpb] [1pba]) {domain 1: 4A-99A: a/b open face anti beta} {domain 2: 1-308: a/b doubly wound para beta} 1pca 2.0 monomer? [403]; zymogen; 1 Zn++, 1 citrate, and 294 waters; 1 SS Carboxypeptidase B (Bos taurus) (1cpb: 1cpb [2ctb] [1pba]) {a/b doubly wound para beta} 1cpb 2.8 CA monomer [306]; fraction II; some of helices have flattened shape; very close approach of two parts of chain; 3 SSs Carboxypeptidase B (Sus scrofa domestica) (1pba: 1pba [2ctb] [1cpb]) {misc anti beta} 1pba NMR monomer - 19 models given [81]; procarboxypeptidase B - activa- tion domain; multiple models confuse some display programs D-Alanyl-D-Alanine Carboxypeptidase/Transpeptidase (Streptomyces r61) (2pte.E: 2pte.E) {a/b doubly wound para beta} 1pte 2.8 CA seq uncertain [~353]; no SEQRES records 2pte --- monomer? + peptide - 2 chains given [349, 3]; non-experimental model Capsular Polysaccharide (Escherichia coli) 1cap 3.0 monomer [12]; from mutant; NOT PROTEIN Cardiotoxin CTX IIB (Naja mossambica mossambica) (2ccx: 1cdt.A [3ebx] [1nbt.A] [2abx.A] [2ctx] [1fas]) {SS rich anti beta} 2ccx NMR monomer - 20 models given [60]; 4 SSs Cardiotoxin V (Naja naja atra) (1cvo: 1cdt.A [3ebx] [1nbt.A] [2abx.A] [2ctx] [1fas]) {SS rich anti beta} 1cvo NMR monomer? - 2 models given [62]; 4 SSs Cardiotoxin V4 (Naja mossambica mossambica) (1cdt.A: 1cdt.A [1nbt.A] [2abx.A] [3ebx] [2ctx] [1fas]) {SS rich anti beta} [tox+] 1cdt 2.5 dimer (a2) - 2 chains given [60]; 2 phosphates and 48 waters; 8 SSs Catabolite Gene Activator Protein (Escherichia coli) (3gap.A: 3gap.A) {domain 1: 1-136: misc anti beta} {domain 2: 137-205: misc anti alpha} [gap] 1cgp 3.0 dimer + dsDNA (a2 + d2) - 4 chains given [205, 31]; 2 cyclic AMPs 2gap --- dimer + ssDNA (a2 + d) - 3 chains given [208, 48]; model 3gap 2.5 dimer (a2) - 2 chains given [209]; supersedes 1gap; chains have different configurations; 2 c-AMPs and 126 waters Catalase (Penicillium vitale) (4cat: ???) {domain 1: up down anti beta} {domain 2: misc anti alpha} {domain 3: a/b doubly wound para beta} [cat?] 4cat 3.0 monomer? [659]; all residues UNK; 1 HEM with Fe+++ Catalase (Bos taurus) (7cat.A: 7cat.A) {domain 1: 67-151, 207-342: up down anti beta} {domain 2: 152-206,433-500: up down anti alpha + crossed alpha} [cat] {domain 3: 3-66: alpha + coil} {domain 4: 343-432: alpha + coil} 7cat 2.5 tetramer (a4) - 1 chain given [506]; supersedes 3cat; 1 HEM with Fe+++, 1 NADPH, and 50 waters 8cat 2.5 tetramer (a4) - 2 chains given [506]; supersedes 3cat; 2 HEMs with Fe+++s, 2 NADPHs, and 98 waters Cathepsin D (Homo sapiens) (1lya.A: 1smr.A [3psg] [1lya.B] [3psg] [1mpp] [2apr]) (1lya.B: 1lya.B [3psg] [1smr.A] [3psg] [1mpp] [2apr]) {domain 1: misc anti beta} beta helix {domain 2: misc anti beta} beta helix 1lya 2.5 monomer (cleaved, ab) - 4 chains given [97, 241]; 6 NAGs, 4 MANs, and 46 waters; 8 SSs 1lyb 2.5 monomer (cleaved, ab) + inhibitor - 6 chains given [97, 241, 6]; 6 NAGs, 4 MANs, 2 isovaleric acids, 4 statines, and 44 waters; 8 SSs CD2 (Homo sapiens) (1cdb: 1cdb) {Greek anti beta} 1cdb NMR monomer? - 18 models given [105]; adhesion domain CD2 (Saccharomyces cerevisiae) (1d66.A: 1d66.A) {domain 1: 8-44: metal rich alpha} {domain 2: 45-64: alpha + coil} 125d NMR monomer (fragment) - 22 structures given [43]; GAL4 binding domain; model 9 has fewest constraint violations; 2 Cds 1d66 2.7 dimer + dsDNA (a2 + d2) - 4 chains given [66, 19]; GAL4 binding domain; 4 Cds and 51 waters CD4 (Homo sapiens) (3cd4: 3cd4) {domain 1, 2: Greek anti beta} 1cd4 2.3 monomer [185]; N-terminal fragment plus two mis-sense residues; 72 waters; 2 SSs 3cd4 2.2 monomer [182]; supersedes 2cd4; N-terminal fragment; 30 waters; 2 SSs CD4 (Rattus rattus) (1cid: 1cid) {domain 3: Greek anti beta} {domain 4: Greek anti beta} 1cid 2.8 monomer? [177]; domains 3 and 4; 1 sulfate and 14 waters; 1 SS CD8 (Homo sapiens) (1cd8: 1cd8) {Greek anti beta} 1cd8 2.6 dimer (a2) - 1 chain given [114]; N-terminal fragment; soluble form; 1 sulfate and 23 waters; 1 SS CD40 Ligand (Mus musculus) (1cda.A: 1cda.A) {Greek anti beta} 1cda --- trimer (a3) - 3 chains given [146]; model based on 1tnf; 3 SSs Cellobiohydrolase I (C terminal domain) (Trichoderma reesei) (1cbh: 1cbh) {SS rich anti beta} 1cbh NMR monomer [36]; minimized averaged structure; 2 SSs 2cbh NMR monomer - 41 models given [36]; multiple models confuse some display programs; 2 SSs Cellobiohydrolase II Core Protein (Trichoderma reesei) (3cbh: 3cbh [1tml]) {a/b singly wound para beta} 3cbh 2.0 CA monomer [365]; 2 SSs Charybdotoxin (Leiurus quinquestriatus hebraeus) (2crd: 2crd) {SS rich alpha + beta} 2crd NMR monomer - 12 models given [37]; 3 SSs Che-Y (Salmonella typhimurium) (3chy: 3chy) {a/b doubly wound para beta} *good for structure picture 2chy 2.7 CA monomer [128]; S56C mutant; 3 other differences from 2chy 3chy 1.66 monomer [128]; has commented models for a phosphate and a Mg ion not seen in density; 3 sulfates and 147 waters Chloramphenicol Acetyltransferase - Type III (Escherichia coli) (3cla: 3cla) {open face anti beta} [cla] 1cia 2.5 trimer (a3) - 1 chain given [213]; H195Q mutant; 2 Co++s, 1 beta- mercaptoethanol, and 124 waters 1cla 2.34 trimer (a3) - 1 chain given [213]; S148A mutant; 1 chlor- amphenicol, 2 Co++s, and 137 waters 2cla 2.35 trimer (a3) - 1 chain given [213]; D199N mutant; 2 Co++s and 104 waters 3cla 1.75 trimer (a3) - 1 chain given [213]; 1 chloramphenicol, 2 Co++s, and 204 waters 4cla 2.0 trimer (a3) - 1 chain given [213]; L160F mutant; 1 chloramphen- icol, 2 Co++s, and 203 waters Chloromuconate Cycloisomerase (Alcaligenes eutrophus, strain JMP134) (1chr.A: 1chr.A [1mle] [2mnr]) {domain 1: 1-119+360-370: a/b doubly wound anti beta} {domain 2: 120-359: a/b singly wound para beta} 1chr 3.0 dimer? (a2) - 2 chains given [370]; 2 Mn++s and 1 Cl- Cholera Toxin (Vibrio cholerae) (1chb.D: 1lts.D) {a/b misc anti beta} see 1bov 1chb 2.2 hexamer (ab5) - 5 chains given [104]; b-pentamer only; 6 D-galac- toses, 5 N-acetyl-D-galactoseamines, 5 sialic acids, 1 GLC, and 284 waters; 5 SSs DUP1tet 2.3 fragment + antibody dimer (ab) - 3 chains given [15, 216, 210]; 1 citrate and 151 waters; 4 SSs Cholesterol Oxidase (Brevibacterium sterolicum) (3cox: 3cox) {domain 1: a/b misc para beta} {domain 2: Greek anti beta} {domain 3: misc anti beta} 3cox 1.8 monomer [507]; supersedes 1cox; 1 FAD and 453 waters 1coy 1.8 monomer [507]; 1 3-beta-hydroxy-5-androsten-17-one, 1 FAD and 424 waters Chondroitin-4-Sulfate (Bos taurus) 1c4s 3.0 1 chain [4]; NOT PROTEIN; 2 D-glucuronic acids, 2 2-deoxy-2-acet amido-beta-D-galactose-4-sulfates, 6 Na+s, and 30 waters 2c4s 3.0 1 chain [4]; NOT PROTEIN; 2 D-glucuronic acids, 2 2-deoxy-2-acet- amido-beta-D-galactose-4-sulfates, 2 Ca++s, and 14 waters Chymosin B (Bos taurus) (4cms: 3psg [1smr.A] [1lya.B] [3psg] [1mpp] [2apr]) {domain 1: 1-175: multiple anti beta} {domain 2: 176-323: multiple anti beta} [ac_prot] 1cms 2.3 monomer [323]; 297 waters; 3 SSs 3cms 2.0 monomer [323]; V111F mutant; 145 waters; 3 SSs 4cms 2.2 monomer [323]; 131 waters; 3 SSs Chymotrypsin (Bos taurus) (2cga.A: 2cga.A [3est] [1tgn] [1hf1] [2cp1] [1ppb.H] [3rp2.A] [1ton] [1sgt] [1hne.E]) {domain 1: Greek anti beta} {domain 2: Greek anti beta} [s_prot] 1acb 2.0 monomer + Eglin-C inhibitor - 2 chains given [245, 70]; alpha; 142 waters; 5 SSs 2cga 1.8 monomer - 2 chains given [245]; alpha; zymogen; 329 waters 1cgi 2.3 monomer + human pancreatic secretory inhibitor, var. 3 - 2 chains given [245, 56]; alpha; zymogen; 52 waters; 8 SSs 1cgj 2.3 monomer + human pancreatic secretory inhibitor, var. 4 - 2 chains given [245, 56]; alpha; zymogen; 56 waters; 8 SSs 1cho 1.8 monomer + ovomucoid 3rd domain inhibitor - 2 chains given [245, 56]; alpha; 221 waters; 8 SSs 2cha 2.0 monomer [245]; 1 p-toluene sulfonate bound to S195; EXC for excised residues; alpha; 50 waters; 5 SSs 4cha 1.68 monomer - 2 chains given [245]; alpha; EXC for excised residues; 85 waters; 10 SSs 5cha 1.67 "dimeric structural unit" (a2) - 2 chains given [245]; alpha; supersedes 3cha; EXC for excised residues; 247 waters; 10 SSs 6cha 1.8 "dimeric structural unit" (a2) - 2 chains given [245]; alpha; 2 phenylethane boronic acids and 185 waters; 10 SSs 1chg 2.5 monomer [245]; alpha; zymogen; 5 SSs 2gch 1.9 monomer [245]; supersedes 1gch; gamma; 151 waters; 5 SSs 3gch 1.9 monomer [245]; gamma; 1 trans-o-hydroxy-alpha-methyl cinnamate and 76 waters; 5 SSs 4gch 1.9 monomer [245]; gamma; 1 p-diethylamino-o-hydroxy-alpha-methyl cinnamate and 73 waters; 5 SSs 5gch 2.7 monomer [245]; gamma; photolysis product of inhibited molecule; 78 waters; 5 SSs 6gch 2.1 monomer [245]; gamma; 1 1,1,1-trifluoro-3-acetamido-4-phenyl butan-2-one and 188 waters; 5 SSs 7gch 1.8 monomer [245]; gamma; 1 1,1,1-trifluoro-3-((N-acetyl)-L-leucyl- amido)-4-phenyl-butan-2-one and 99 waters; 5 SSs 8gch 1.6 monomer + peptide - 2 chains given [245, 3]; gamma; -183 deg C; 1 Gly-Ala-Trp, 4 sulfates, and 346 waters; 5 SSs 1gct 1.6 monomer + inhibitor - [245, 4]; gamma; excised residues of monomer form 3 separate chains, but same chain name is used; A; 1 sulfate, 164 waters; pH 7.0; 5 SSs 2gct 1.8 monomer + inhibitor - [245, 5]; gamma; pH 2.0; chains as for 1gct; A; 2 sulfates, 131 waters; 5 SSs 3gct 1.6 monomer + inhibitor - [245, 5]; gamma; chains as for 1gct; A; 1 sulfate, 141 waters; pH 10.5; 5 SSs 1gmc 2.2 monomer + cleavage product - 2 chains given [245, 4]; gamma; excised residues of zymogen form 3 chains in mature form, only one chain name used; 97 waters; 5 SSs 1gmd 2.2 monomer + cleavage product - 2 chains given [245, 5]; gamma; excised residues of zymogen form 3 chains in mature form, only one chain name used; 7 hexanes and 130 waters; 5 SSs Chymotrypsin Inhibitor 2 (Hordeum vulgare, hiproly strain) (2ci2.I: 2ci2.I [1egl]) {a/b misc para beta} [eglin] 2ci2 2.0 monomer [83]; 64 waters 3ci2 NMR monomer - 20 models given [66]; truncated from 2ci2, E78Q mutant; multiple models confuse some display programs 1coa 2.2 monomer [64]; I76V mutant; truncated form; 32 waters DUP2sni 2.1 monomer + protease subtilisin - 2 chains given [83, 275]; 2 Ca++s and 168 waters 1ypa 2.0 monomer [64]; S31A, E33A, E34A mutant; 53 waters 1ypb 2.0 monomer [64]; S31G, E33A, E34A mutant; 52 waters 1ypc 1.7 monomer [64]; E33A, E34A mutant; 56 waters Citrate Synthase (Gallus gallus) (1csc: 1csc) {domain 1: 1-270,394-433: up down anti alpha + crossed alpha + anti beta} {domain 2: 271-393: Greek anti alpha} 1csc 1.7 dimer (a2) - 1 chain given [433]; seq inferred from Sus scrofa and electron density - four UNK residues; 1 L-malate, 1 carboxy- methyl ACO, and 101 waters 2csc 1.7 dimer (a2) - 1 chain given [433]; seq as 1csc; 1 D-malate, 1 car- boxymethyl ACO, and 101 waters 3csc 1.9 dimer (a2) - 1 chain given [433]; seq as 1csc; 1 L-malate, 1 ACO, and 101 waters 4csc 1.9 dimer (a2) - 1 chain given [433]; seq as 1csc; 1 D-malate, 1 ACO, and 101 waters 5csc 2.8 dimer (a2) - 2 chains given [433]; seq as 1csc; open form 3cts 1.7 dimer (a2) - 1 chain given [433]; 1 ACO, 1 citrate, and 108 waters; residues all UNK 5cts 1.9 dimer (a2) - 1 chain given [433]; seq as 1csc; 1 oxaloacetate, 1 carboxymethyl ACO, and 101 waters; same form as 2cts, presumably monoclinic, closed; protruding N-terminus in contact with neighboring dimer 6cts 2.5 dimer (a2) - 1 chain given [433]; seq as 1csc; 1 citryl-thio- ether-coenzyme A and 101 waters Citrate Synthase (Sus scrofa) (2cts: 1csc) {misc anti alpha} [cts] 1cts 2.7 dimer (a2) - 1 chain given [437]; A32V variant; 1 citrate ion 2cts 2.0 dimer (a2) - 1 chain given [437]; 1 ACO, 1 citrate, and 95 waters; monoclinic form (closed) 4cts 2.9 dimer (a2) - 2 chains given [437]; A32V variant; 2 oxaloacetates and 96 waters; tetragonal form (open) Clara Cell 17 KDA Protein (Rattus rattus) (1ccd: 1utg) {up down anti alpha} 1ccd 3.0 dimer (a2) - 1 chain given [77]; 1 sulfate Clupeine Z (Atlantic herring) (7ins.G: 7ins.G) {?} DUP7ins 2.0 monomer + insulin dodecamer (p + 6ab) - 7 chains given [31, 21, 30]; residues of monomer are not all connected; 1 Zn++, 3 m-cre- sols, and 109 waters Alpha Cobratoxin (Naja naja siamensis) (2ctx: 2ctx [1cdt.A] [1nbt.A] [2abx.A] [3ebx] [1fas]) {SS rich anti beta} [tox] 1ctx 2.8 monomer [71]; 5 SSs 2ctx 2.4 monomer [71]; 31 waters; 5 SSs Coiled Serine (Synthetic) (1cos.A: 1cos.A) {up down anti alpha} 1cos 2.1 trimer - 3 chains given [31]; 3 terminal amides and 33 waters Colicin A (Escherichia coli) (1col.A: 1col.A) {Greek anti alpha} 1col 2.4 monomer - 2 chains given [204]; C-terminal membrane pore forming domain; 83 waters Collagen (Synthetic) (1clg.A: 1clg.A) {para coiled helix} 1bbe --- trimer (a3) - 3 chains given [14]; non-experimental model "1"; poly(GPP); 3 ACEs and 3 NMEs 1bbf --- trimer (a3) - 3 chains given [14]; non-experimental model "2"; A: poly(PPG), B: poly(GPP), C: poly(PGP); 3 ACEs and 3 NMEs 1clg --- trimer (a3) - 3 chains given [38]; non-experimental model; poly(GPP); 3 N-methylamides 2clg --- trimer (a3) - 3 chains given [38]; non-experimental model; poly(GP-Hyp); 3 N-methylamides 4clg --- trimer (a3) - 15 chains given [38]; non-experimental model; poly(GP-Hyp); 15 N-methylamides Concanavalin A (Canavalia ensiformis) (2ctv.A: 2ctv.A [1lec] [1lte] [2ltn.A] [2ltn.B]) {Greek anti beta} [ltn+] 1cn1 3.2 dimer (a2) - 2 chains given [237]; demetallized; residues 187-190 are ATVS vs. TVSA in 2cna 2cna 2.0 dimer or tetramer (a2 or a4) - 1 chain given [237]; 1 Mn++, 1 Ca++, and 4 waters 3cna 2.4 dimer or tetramer (a2 or a4) - 1 chain given [237]; residues 187-190 are ATVS vs. TVSA in 2cna; 1 Mn++, 1 Ca++, and 4 waters 4cna 2.9 dimer or tetramer (a2 or a4) - 4 chains given [237]; seq differs from 2cna at 15 residues; 4 Mn++s, 4 Ca++s, and 4 mannosides 1con 2.0 tetramer in crystal - 1 chain given [237]; 2 Cd++s, 1 Ca++s, and 144 waters 2ctv 1.95 dimer or tetramer? - 1 chain given [237]; 1 Mn++, 1 Ca++, and 146 waters mu-Conotoxin G/IIIA (Conus geographus l.) (1tcg: 1tcg) {SS rich coil} 1tcg NMR monomer [22]; minimized average structure; 3 Hypdroxyprolines; 1 terminal amide; 3 SSs 1tch NMR monomer [22]; minimized average structure; 3 Hypdroxyprolines; R13A mutant, inactive analog; 1 terminal amide; 3 SSs 1tcj NMR monomer - 10 models given [22]; 3 Hypdroxyprolines; 1 terminal amide; 3 SSs 1tck NMR monomer - 10 models given [22]; 3 Hypdroxyprolines; R13A mutant, inactive analog; 1 terminal amide; 3 SSs omega-Conotoxin GVIA (Conus geographus) (1omc: 1omc) {SS rich anti beta} 1cco NMR monomer - 24 models given [28]; source: synthetic; models 13 - 24 are energy minimized; 3 hydroxyprolines and terminal amide; 3 SSs 1omc NMR monomer - 21 models given [28]; 1 terminal amide; 3 SSs Crambin (Crambe abyssinica) (1cbn: 1cbn) {SS rich alpha + beta} [crn] 1cbn 0.83 monomer [46]; microheterogeneity at res 22 and res 25; alternate atoms positions in many cases; 1 ethanol; 3 SSs 1ccm NMR monomer - 8 models given [46]; microheterogeneity at res 22 and res 25; 3 SSs 1ccn NMR monomer [46]; microheterogeneity at res 22 and res 25; minimized average structure; 3 SSs 1crn 1.5 monomer [46]; 3 SSs Cro Repressor Protein (Phage lambda) (1cro.A: 1cro.A) {a/b misc anti beta} 1cro 2.2 CA 4 chains in data set (O,A,B,C) [66]; O-B functional unit 4cro 3.9 CA dimer + dsDNA (a2 + d2) - 12 chains given [66, 17] Beta-B2 Crystallin (Bos taurus) (2bb2: 2bb2.A [4gcr]) {Greek anti beta} 2bb2 2.1 dimer (a2) - 1 chain given [181]; 2 SEOs and 92 waters Gamma-B Crystallin (Gamma II) (Bos taurus) (4gcr: 4gcr [2bb2.A]) {domain 1: 1-83: Greek anti beta} {domain 2: 84-174: Greek anti beta} [gcr] 4gcr 1.47 monomer [174]; supersedes 1gcr; 230 waters Crystallin Gamma IVA (Bos taurus) (2gcr: 4gcr [2bb2.A]) {domain 1: 1-82: Greek anti beta} {domain 2: 83-174: Greek anti beta} [gcr] 2gcr 2.3 monomer [173]; but packs tightly in vivo under some conditions; 122 waters Cucumber Basic Protein (Cucumis sativus) (1cbp: 1cbp) {Greek anti beta} 1cbp 2.5 CA 1 chain given [96]; 1 Cu ion Cyclic-AMP Dependent Protein Kinase, Type I (Bos primigenius taurus) (1apk: 1apk [2apk] [3gap.A]) {domain 1: Greek anti beta} {domain 2: Greek anti beta} Whole monomer is 379 aa's, each file is 1 of three domains. 1apk --- 1 chain given [379]; model of Type I - Domain A; 1 c-AMP 1bpk --- 1 chain given [379]; model of Type I - Domain B; 1 c-AMP Cyclic-AMP Dependent Protein Kinase, Type II (Bos primigenius taurus) (2apk: 2apk [1apk] [3gap.A]) {domain 1: Greek anti beta} {domain 2: Greek anti beta} Whole monomer is 400 aa's, each file is 1 of three domains. 2apk --- 1 chain given [400]; model of Type II - Domain A; 1 c-AMP 2bpk --- 1 chain given [400]; model of Type II - Domain B; 1 c-AMP Cyclic-AMP Dependent Protein Kinase, Alpha Isoenzyme (Mus musculus) (1atp.E: 1atp.E) {domain 1: 15-122,327-350: open face anti beta + wedge alpha + alpha} {domain 2: 123-326: up down anti alpha + crossed alpha + anti beta} 1apm 2.0 catalytic subunit + inhibitor [350, 20]; S139A mutant; 3 residues are phosphorylated; 1 n-octane and 207 waters 1atp 2.2 catalytic subunit + inhibitor [350, 20]; 2 residues are phosphorylated; ATP, 2 Mn++s, and 103 waters 2cpk 2.7 catalytic subunit + inhibitor [350, 20]; supersedes 1cpk; 3 residues are phosphorylated Cyclic-AMP Dependent Protein Kinase (Sus scrofa) (1ctp.E: 1atp.E) {domain 1: 7-122,325-350: open face anti beta + wedge alpha + alpha} {domain 2: 123-324: up down anti alpha + crossed alpha + anti beta} 1ctp 2.9 catalytic subunit + inhibitor [350, 20]; 1 myristate, 1 phos- phoryl group, 2 Is, and 2 waters Cyclodextrin Glycosyltransferase (Bacillus circulans, strain 8) (1cgt: 1cgt [6taa]) {domain 1: 1-406: a/b singly wound para beta} {domain 2: 407-495: Greek anti beta} {domain 3: 496-581: Greek anti beta} {domain 4: 582-684: Greek anti beta} 1cgt 2.0 monomer? [684]; 2 Ca++s and 588 waters; 1 SS 1cgu 2.5 monomer? [684]; D229A mutant; 2 Ca++s, 2 GLCs, and 478 waters; 1 SS Cyclodextrin Glycosyltransferase (Bacillus circulans, strain 251) (1cdg: 1cgt [6taa]) {domain 1: 1-406: a/b singly wound para beta} {domain 2: 407-495: Greek anti beta} {domain 3: 496-583: Greek anti beta} {domain 4: 584-686: Greek anti beta} 1cdg 2.0 monomer? [686]; 3 maltoses, 2 Ca++s, and 471 waters; 1 SS Cyclophilin (Homo sapiens) (2cpl: 2cpl) {up down anti beta} 2cpl 1.63 monomer? [164]; 119 waters Cyclosporin A (Beauveria nivea) (1cya: ***) {coil: connected ring} 1cya NMR monomer [11]; minimized average structure; non-standard amino acids: 1 3-hydroxy-4-methyl-2-(methylamino)-6-octenoic acid, 1 ABA, 1 sarcosine, 5 N-methylleucines, 1 N-methylvaline, and 1 D-alanine 1cyb NMR monomer - 20 models given [11]; non-standard amino acids: 1 3- hydroxy-4-methyl-2-(methylamino)-6-octenoic acid, 1 ABA, 1 sarco- sine, 5 N-methylleucines, 1 N-methylvaline, and 1 D-alanine Cyclosporin A (Tolypocladium inflatum) (2cys: ***) {coil: connected ring} 2cys NMR monomer? [11]; non-standard amino acids; minimized structure Cystatin (Gallus gallus) (1cew.I: 1cew.I) {a/b open face anti beta} see 1stf 1cew 2.0 monomer? [108]; 123 waters; 2 SSs Cystatin B (Homo sapiens) (1stf.I: 1stf.I) {a/b open face anti beta} see 1cew DUP1stf 2.37 monomer + papain proteinase (i + a) - 2 chains given [98, 212]; C:I8S mutant; 1 carboxymethyl group and 142 waters; 3 SSs Cytochrome B5 (Bos taurus) (3b5c: 3b5c [1fcb.A.1]) {up down anti alpha + anti beta} [cytb; b5c] membrane binding tail removed 3b5c 1.5 monomer [93]; oxidized; supersedes 2b5c; 1 HEM with Fe+++ and 91 waters Cytochrome B562 (Escherichia coli) (256b.A: 256b.A) {up down anti alpha} [256b] 256b 1.4 monomer - 2 chains given [106]; oxidized; supersedes 156b; 2 HEMs with Fe+++, 4 sulfates, and 165 waters 1apc NMR monomer [106]; apo form Cytochrome C (Equus caballus) (2pcb.B: 1ycc [1c2r.A] [3c2c]) {metal rich anti alpha} DUP2pcb 2.8 monomer + monomers (2) - 3 chains given [104, 294]; with cyto- chrome C peroxidase; 1 HEM with Fe+++ and 337 waters Cytochrome C (Katsuwonis pelamis, linnaeus) (1cyc: 1ycc [3c2c] [1c2r.A]) {metal rich anti alpha} [cytc] 1cyc 2.3 monomer [103]; ferro; 1 HEM with Fe++ and 1 water Cytochrome C (Thunnus alalunga) (5cyt.R: 1ycc [3c2c] [1c2r.A]) {metal rich anti alpha} [cytc] 3cyt 1.8 dimer (a2) - 2 chains given [103]; oxidized; supersedes 1cyt; 2 HEMs with Fe+++ and 51 waters 5cyt 1.5 monomer [104]; reduced; supersedes 4cyt; 1 HEM with Fe++ and 91 waters Cytochrome C (Oryza sativa l.) (1ccr: 1ycc [3c2c] [1c2r.A]) {metal rich anti alpha} [cytc] 1ccr 1.5 monomer [112]; 6 methyl groups for 2 trimethyllysine residues, 1 HEM with Fe+++ and 46 waters Cytochrome C - Isozyme 1 (Saccharomyces cerevisiae) (1ycc: 1ycc [3c2c] [1c2r.A]) {metal rich anti alpha} [cytc+] 1crg 2.0 monomer [108]; oxidized; N52I and C102T mutant; 1 trimethyl of lysine, 1 HEM with Fe++, 1 sulfate, and 45 waters 1crh 1.9 monomer [108]; reduced; N52I and C102T mutant; 1 trimethyl of lysine, 1 HEM with Fe++, 1 sulfate, and 58 waters 1cri 2.0 monomer [108]; oxidized; N52I, Y67F, and C102T mutant; 1 tri- methyl of lysine, 1 HEM with Fe++, 1 sulfate, and 39 waters 1crj 2.05 monomer [108]; reduced; N52I, Y67F, and C102T mutant; 1 trimethyl of lysine, 1 HEM with Fe++, 1 sulfate, and 52 waters 1cty 2.2 monomer [107]; oxidized; Y67F and C102T mutant; 1 HEM with Fe+++, 1 methyl part of eps-N-trimethyllysine, 1 sulfate, and 30 waters 1ctz 1.9 monomer [107]; reduced; Y67F and C102T mutant; 1 HEM with Fe+++, 1 methyl part of eps-N-trimethyllysine, 1 sulfate, and 48 waters 1rap 2.25 monomer [108]; V20F, E21D, K22Q, P25A, and H26N mutant; reduced; 1 trimethyl group on K72, 1 HEM with Fe++, 1 sulfate, and 51 waters 1raq 1.9 monomer [108]; E21D, K22Q, P25A, and H26N mutant; reduced; 1 tri- methyl group on K72, 1 HEM with Fe++, 1 sulfate, and 74 waters DUP2pcc 2.3 monomer + monomer - 4 chains given [108, 296]; with cytochrome C peroxidase; 4 HEM with Fe+++, 2 sulfates, and 503 waters 1ycc 1.23 monomer [107]; reduced; 3 methyl groups for 1 trimethyllysine, 1 HEM with Fe++, 1 sulfate, and 116 waters 2ycc 1.9 monomer [107]; oxidized; C102T mutant; 3 methyl groups for 1 tri- methyllysine, 1 HEM with Fe+++, 1 sulfate, and 61 waters Cytochrome C - Isozyme 2 (Saccharomyces cerevisiae) (1yea: 1ycc [3c2c] [1c2r.A]) {metal rich anti alpha} [cytc+] 1yea 1.9 monomer [112]; reduced; 3 methyl groups for 1 trimethyllysine, 1 HEM with Fe++, 1 sulfate, and 58 waters Cytochrome C - Composite B-2036 (Saccharomyces cerevisiae) (1yeb: 1ycc [3c2c] [1c2r.A]) {metal rich anti alpha} [cytc+] 1yeb 1.95 monomer [108]; reduced; 3 methyl groups for 1 trimethyllysine, 1 HEM with Fe++, 1 sulfate, and 55 waters Cytochrome C Peroxidase (Saccharomyces cerevisiae) (2cyp: 2cyp) {domain 1: Greek anti alpha} {domain 2: misc anti alpha} [cyp] 1cca 1.8 monomer? [297]; 1 HEM with Fe++ and 49 waters 1ccb 2.1 monomer? [297]; D235E mutant; 1 HEM with Fe++ and 50 waters 1ccc 2.0 monomer? [297]; D235A mutant; 1 HEM with Fe++ and 51 waters 1ccp 2.2 monomer [296]; native + two N-terminal aa's from expression in E.coli; sequence differs from 2cyp at 2 aa's -- strain- related; 1 HEM with Fe+++ and 234 waters 2ccp 2.2 monomer [296]; D235N mutant; 1 HEM with Fe+++ and 245 waters 3ccp 2.2 monomer [296]; W191F mutant; 1 HEM with Fe+++ and 199 waters 4ccp 2.2 monomer [296]; W51F mutant; 1 HEM with Fe+++ and 212 waters 5ccp 2.2 monomer [296]; Ins(MI), H52L mutant; 1 HEM with Fe+++ and 197 waters 6ccp 2.2 monomer [296]; R48K mutant; 1 HEM with Fe+++ and 198 waters 7ccp 2.2 monomer [296]; Ins(MI), R48L mutant; 1 HEM with Fe+++ and 210 waters 1cmp 1.9 monomer [294]; variant strain + W191G mutant; 2 norleucines, 1 HEM with Fe++, 1 2,3-dimethylimidazolium ion, and 50 waters 1cmq 2.3 monomer [294]; variant strain + W191G mutant; 2 norleucines, 1 HEM with Fe++, and 55 waters 2cyp 1.7 monomer [294]; 1 HEM with Fe+++ and 262 waters 2pcb 2.8 monomers (2a) + monomer - 3 chains given [296, 104]; with cyto- chrome C (horse); 3 HEMs with Fe+++ and 337 waters 2pcc 2.3 monomer + monomer - 4 chains given [296, 108]; with cyto- chrome C (yeast); 4 HEMs with Fe+++, 2 sulfates, and 503 waters Cytochrome C Prime (Chromatium vinosum) (1bbh.A: 1bbh.A) {up down anti alpha} 1bbh 1.8 dimer (a2) - 2 chains given [131]; 2 HEMs with Fe++ and 221 waters Cytochrome C Prime (Rhodospirillum molischianum) (2ccy.A: 2ccy.A) {up down anti alpha} [256b] 2ccy 1.67 dimer (a2) - 2 chains given [128]; 2 HEMs with Fe+++ and 194 waters Cytochrome C2 (Rhodobacter capsulatus) (1c2r.A: 1c2r.A [1ycc] [3c2c]) {metal rich anti alpha} [cytc+] 1c2r 2.5 monomer - 2 chains given [116]; oxidized; 2 HEMs with Fe++ and 92 waters Cytochrome C2 (Rhodospirillum rubrum) (3c2c: 3c2c [1c2r.A] [1ycc]) {metal rich anti alpha} [cytc] 2c2c 2.0 monomer [112]; oxidized; supersedes 1c2c; 1 HEM with Fe+++ and 87 waters 3c2c 1.68 monomer [112]; reduced; 1 HEM with Fe++ and 87 waters Cytochrome C3 (Desulfovibrio desulfuricans Hildenborough) (1cth.A: 2cdv [1cy3]) {metal rich anti alpha + anti beta} [cytc3+] 1cth 1.9 monomer - 2 chains given [107]; 8 HEMs with Fe and 83 waters Cytochrome C3 (Desulfovibrio desulfuricans Norway) (1cy3: 1cy3 [2cdv]) {metal rich alpha + coil} [cytc3] 1cy3 2.5 monomer [118]; 4 HEMs with Fe Cytochrome C3 (Desulfovibrio vulgaris miyazaki iam 12604) (2cdv: 2cdv [1cy3]) {metal rich anti alpha + anti beta} [cytc3] 2cdv 1.8 monomer [107]; supersedes 1cdv; 4 HEMs with Fe and 47 waters Cytochrome C5 (Azotobacter vinelandii) (1cc5: 1cc5) {metal rich anti alpha} [cc5] 1cc5 2.5 monomer [83]; 1 HEM with Fe+++; 1 SS Cytochrome C550 (Paracoccus denitrificans) (155c: 1c2r.A [3c2c] [1ycc]) {metal rich anti alpha} [cytc] 155c 2.5 monomer [135]; some UNK residues at C terminus; 1 HEM with Fe++ Cytochrome C551 (Pseudomonas aeruginosa) (351c: 351c) {metal rich anti alpha + anti beta} [cytc] 351c 1.6 monomer [82]; oxidized; supersedes 251c; 1 HEM with Fe+++ with reduced vinyl groups and 67 waters 451c 1.6 monomer [82]; reduced; 1 HEM with Fe++ with reduced vinyl groups and 73 waters 2pac NMR monomer - 10 models given [82]; 1 HEM with Fe++ Cytochrome C551 (Pseudomonas stutzeri) (1cor: 351c) {metal rich anti alpha + anti beta} [cytc+] 1cor NMR monomer - 1 model given [82]; energy minimized average structure; 1 HEM with Fe++ Cytochrome C551I (Paracoccus denitrificans?) (2mta.C: 2mta.C) {metal rich anti alpha + anti beta} [cytc+] DUP2mta 2.4 monomer + methylamine dehydrogenase + amicyanin (2c + a2b2 + 2d) - 4 chains given [147, 373, 125, 105]; 2 Os bound to indole ring of L:W57, 1 Cu++, 1 HEM with Fe++, 1 phosphate, and 127 waters; 7 SSs Cytochrome C553 (Desulfovibrio vulgaris miyazaki F) (1c53: 1c53) {metal rich anti alpha?} [cytc+] 1c53 1.8 CA monomer [79]; 1 HEM with Fe++ and reduced vinyl groups Cytochrome P450 BM3 (Bacillus megaterium) (2hpd.A: 2hpd.A) {domain 1: Greek anti beta} {domain 2: misc anti alpha} [cpp+] 2hpd 2.0 monomer? - 2 chains given [471]; hemoprotein domain; 2 HEMs with Fe+++s and Os and 453 waters Cytochrome P450CAM (Camphor Monooxygenase) (Pseudomonas putida) (2cpp: 2cpp [1scc] [1cpt]) {domain 1: Greek anti beta} {domain 2: misc anti alpha} [cpp] 1cp4 1.9 monomer [414]; 1 HEM with Fe+++, 1 benzene, and 203 waters 2cp4 2.1 monomer [414]; T252A mutant; 1 HEM with Fe+++, 1 camphor, and 232 waters 3cp4 2.3 monomer [414]; 1 HEM with Fe+++, 1 adamantane, and 204 waters 4cp4 2.1 monomer [414]; 1 HEM with Fe+++, 1 camphor, and 204 waters 2cpp 1.63 monomer [414]; supersedes 1cpp; 1 HEM with Fe+++, 1 camphor, and 204 waters 3cpp 1.9 monomer [414]; 1 HEM with Fe+++ and CO, 1 reduced camphor, and 238 waters 4cpp 2.11 monomer [414]; 1 HEM with Fe+++, 1 adamantane, and 202 waters 5cpp 2.08 monomer [414]; 1 HEM with Fe+++, 1 adamantanone, and 204 waters 6cpp 1.9 monomer [414]; 1 HEM with Fe+++, 1 camphane, and 204 waters 7cpp 2.0 monomer [414]; 1 HEM with Fe+++, 1 norcamphor, and 206 waters 8cpp 2.1 monomer [414]; 1 HEM with Fe+++, 1 thiocamphor, and 205 waters 1pha 1.63 monomer [414]; camphor, plus isomer; 1 HEM with Fe++, 1 1-(N-im- idazolyl)-2-hydroxy-2-(2,3-dichlorophenyl)octane, and 205 waters 1phb 1.6 monomer [414]; camphor, minus isomer; 1 HEM with Fe++, 1 1-(N- imidazolyl)-2-hydroxy-2-(2,3-dichlorophenyl)octane, and 213 waters 1phc 1.6 monomer [414]; 1 HEM with Fe++ and 192 waters 1phd 1.6 monomer [414]; 1 HEM with Fe++, 2-phenyl imidazole, and 204 waters 1phe 1.6 monomer [414]; 1 HEM with Fe++, 2-phenyl imidazole, 1 sulfate, and 205 waters 1phf 1.6 monomer [414]; 1 HEM with Fe++, 4-phenyl imidazole, and 206 waters 1phg 1.6 monomer [414]; 1 HEM with Fe, 1 metyrapone, and 204 waters Cytochrome P450SCC (Pseudomonas putida) (1scc: 1scc [1cpt] [2cpp]) {domain 1: misc anti beta} {domain 2: misc anti alpha} [cpp+] 1scc --- monomer [481]; non-experimental model, no heme Cytochrome P450TERP (Pseudomonas sp.) (1cpt: 1cpt [1scc] [2cpp]) {domain 1: Greek anti beta} {domain 2: misc anti alpha} [cpp+] 1cpt 2.3 monomer [412]; 1 HEM with Fe++ and 221 waters Cytotoxic T-Lymphocyte Proteinase I (Mus musculus) (2cp1: 2cp1 [2cga.A] [3est] [1tgn] [1hf1] [1ppb.H] [3rp2.A] [1ton] [1hne.E] [1sgt]) {domain 1: Greek anti beta} {domain 2: Greek anti beta} [s_prot+] 2cp1 --- 1 chain [227]; non-experimental model Defensin HNP-3 (Homo sapiens) (1dfn.A: 1dfn.A) {SS rich open face anti beta} 1dfn 1.9 dimer (a2) - 2 chains given [31]; membrane permeating; 44 waters; 6 SSs Alpha-Dendrotoxin (Dendroaspis angusticeps) (1dtx: 1dtx [9pti] [1aap.A]) {SS rich anti beta + alpha} 1dtx 2.2 monomer [59]; 5 sulfates and 59 waters; 3 SSs Dendrotoxin K (Dendroaspis polylepis polylepis) (1dtk: 1dtx [9pti] [1aap.A]) {SS rich anti beta + alpha} 1dtk NMR monomer? - 20 models given [57]; 3 SSs Deoxyribonuclease I (Bos taurus) (3dni: 3dni) {Greek anti beta + alpha} 1atn 2.8 monomer + actin monomer - 2 chains given [260, 373]; 1:1 indefinitely large multimer; methylated A:H73; 2 NAGs, 1 alpha- D-mannose, 1 ATP, 4 divalent metals, probably Ca++; 2 SSs 3dni 2.0 monomer [260]; 2 NAGs, 5 MANs, 2 Ca++s, and 375 waters; 2 SSs 2dnj 2.0 monomer + DNA dimer [260, 8/6]; 5'-GCGATCGC-3'; 1 NAG and 252 waters; 1 SS 1dnk 2.3 monomer + DNA dimer (a + cd) [260, 8/7]; 5'-GGTATACC-3'; 2 NAGs and 77 waters; 1 SS Deoxyribonucleic Acid (DNA) 5'-TG-3' 1dn8 1.5 dimer (a2) - 2 chains given [2]; 1 cobalt hexammine Deoxyribonucleic Acid (DNA) 5'-CG-3' and 5'-CGCG-3' 1d53 1.50 tetramer (a2b2) - 4 chains given [2, 4]; 69 waters Deoxyribonucleic Acid (DNA) 5'-CCGG-3' 1ana 2.1 dimer - 2 chains given [4]; A; 5'I-CCGG; 2 iodines and 86 waters Deoxyribonucleic Acid (DNA) 5'-CGAC-3' DUP1brn 1.76 monomer + endonulease - 4 chains given [4, 110]; 229 waters Deoxyribonucleic Acid (DNA) 5'-CGCG-3' 1zna 1.6 dimer - 2 chains given [4]; Z; high salt; 84 waters 1d32 1.7 dimer (a2) - 2 chains given [4]; 1 ditercalinium and 83 waters Deoxyribonucleic Acid (DNA) 5'-TTTT-3' DUP1rta 2.5 monomer + ribonuclease - 2 chains given [4, 124]; 4 SSs Deoxyribonucleic Acid (DNA) 5'-ACGCC-3' DUP1hvn NMR ssDNA + Zn finger - 15 models given [5, 17]; with hbond constraints to GUA base; 1 Zn++ DUP1hvo NMR ssDNA + Zn finger - 15 models given [5, 17]; 5'-ACGCC-3'; without hbond constraints to GUA base Deoxyribonucleic Acid (DNA) 5'-CGATCG-3' and variants 1d10 1.5 dimer (a2) - 1 chain given [6]; 1 daunomycin, 1 spermine, 1 Na, and 60 waters 1d11 1.2 dimer (a2) - 1 chain given [6]; CGTACG; 1 daunomycin, 1 Na, and 84 waters 1d12 1.7 dimer (a2) - 1 chain given [6]; 1 adriamycin, 1 spermine, 1 Na, and 56 waters 1d14 1.5 dimer (a2) - 1 chain given [6]; A 4 is phosphorothioate; 1 S, 1 11-deoxydaunomycin, and 37 waters 1d15 1.5 dimer (a2) - 1 chain given [6]; 1 4'-epiadriamycin, 1 spermine, and 38 waters 1d17 2.0 dimer (a2) - 1 chain given [6]; 5'-M5-CGTA-M5-CG-3'; 1 nogala- mycin and 39 waters 1d21 1.7 dimer (a2) - 2 chains given [6]; 5'-M5-CGT-S-A-M5-CG-3'; 2 no- galamycins and 77 waters 1d22 1.8 dimer (a2) - 2 chains given [6]; 5'-M5-CGT-S-A-M5-CG-3'; 2 U-58872 derivatives of nogalamycin and 75 waters 2d34 1.4 dimer (a2) - 1 chain given [6]; 5'-CGT+ACG-3'; 1 daunorubicin, 1 Mg, and 64 waters 1d37 1.8 dimer (a2) - 1 chain given [6]; 1 4-O-demethyl-11-deoxydoxo- rubicin and 42 waters 1d38 1.7 dimer (a2) - 1 chain given [6]; 1 4-demethoxy-daunorubicin, 1 Mg, and 60 waters 1da0 1.5 dimer (a2) - 1 chain given [6]; 1 daunomycin Deoxyribonucleic Acid (DNA) 5'-CGCG+CG-3' 1da2 1.7 dimer (a2) - 2 chains given [6]; 2 methoxys and 67 waters Deoxyribonucleic Acid (DNA) 5'-CGUACG-3' 1d40 1.3 dimer (a2) - 2 chains given [6]; 5'-M5-CGUA-M5-CG-3'; 3 Cus, 1 CuCl, and 86 waters 1d41 1.3 dimer (a2) - 2 chains given [6]; Z; 5'-M5-CGUA-M5-CG-3'; 2 Mgs and 60 waters Deoxyribonucleic Acid (DNA) 5'-CGCGCG-3' and variants 131d 1.0 dimer (a2) - 2 chains given [6]; 2 spermines, 2 Na+s, and 62 waters 133d 1.8 dimer (a2) - 2 chains given [6]; 5'-CGCG+CG-3'; 2 methyls and 49 waters 1d24 1.9 dimer (a2) - 2 chains given [6]; 5'-CGC+GCG-3'; O 6 Me on G; 60 waters 1d33 1.5 dimer (a2) - 1 chain given [6]; 1 daunorubicin (daunomycin), 1 Mg, and 65 waters 1d39 1.2 dimer (a2) - 2 chains given [6]; Z; 6 Cus, 1 Na, and 66 waters 1d48 1.0 dimer (a2) - 2 chains given [6]; 1 spermine and 47 waters 1dcg 1.0 dimer (a2) - 2 chains given [6]; left-handed; 4 Mgs and 84 waters 2dcg 0.9 dimer (a2) - 2 chains given [6]; left-handed; 1 Mg, 2 spermines, and 74 waters 1dn4 1.4 dimer (a2) - 2 chains given [6]; left-handed; Cs are brominated; 18 deg C; 6 Brs and 61 waters 1dn5 1.4 dimer (a2) - 2 chains given [6]; left-handed; Cs are brominated; 37 deg C; 6 Brs and 81 waters 1dnf 1.5 dimer (a2) - 2 chains given [6]; 5'-CGCGUG-3'; 2 Fs, 1 Mg, and 58 waters Deoxyribonucleic Acid (DNA) 5'-CGGCCG-3' and variants 110d 1.9 dimer - 1 chain given [6]; 1 daunomycin and 49 waters Deoxyribonucleic Acid (DNA) 5'-CGGGCG-3' 145d 1.3 dimer (ab) - 4 chains given [6]; 5'-+CGGG+CG-3' and complement; Z; 8 methyl groups and 48 waters Deoxyribonucleic Acid (DNA) 5'-CGTACG-3' and variants 1d35 1.3 dimer (a2) - 1 chain given [6]; CGTP==/NH2$==*ACG; 1 daunorubicin derivative MAR70, 1 Mg, and 68 waters 1d36 1.5 dimer (a2) - 1 chain given [6]; 1 daunorubicin derivative MAR70, 1 Mg, and 68 waters 1d76 1.3 dimer (a2) - 2 chains given [6]; 5'-CGU+ACG-3'; +A is 2-amino- adenine; 84 waters 2des 1.5 dimer (a2) - 2 chains given [6]; 2 morpholino-doxorubicins, 1 Mg, 2 Nas, and 79 waters Deoxyribonucleic Acid (DNA) 5'-GATATC-3' 2da8 NMR dimer (a2) + peptides (p2) - 4 chains given [6, 5]; 2 2-carboxy- quinoxalines and 2 methyl groups bound to Cys 3; 1 SS Deoxyribonucleic Acid (DNA) 5'-G+CG+CG+C-3' 1d97 2.17 dimer (a2) - 2 chains given [6]; atom O1P of each cytidine re- placed by S; 6 Ss and 72 waters Deoxyribonucleic Acid (DNA) 5'-TGATCA-3' 1d58 1.7 dimer (a2) - 1 chain given [6]; 1 4'-epiadriamycin and 34 waters 1d67 1.6 dimer (a2) - 1 chain given [6]; 1 4-demethoxy-daunorubicin and 35 waters Deoxyribonucleic Acid (DNA) 5'-TGGCCA-3' 1da9 1.7 dimer (a2) - 1 chain given [6]; 1 adriamycin and 43 waters Deoxyribonucleic Acid (DNA) 5'-TGTACA-3' 1d54 1.4 dimer (a2) - 1 chain given [6]; 1 4'-epiadriamycin and 33 waters Deoxyribonucleic Acid (DNA) 5'-UGCGCG-3' 1da1 2.25 dimer (a2) - 2 chains given [6]; uridines are methylated; 2 Brs, 1 Mg, and 67 waters Deoxyribonucleic Acid (DNA) 5'-TTGGGGT-3' 139d NMR tetramer? (a4) - 4 chains given [7]; tetrahymena telomeric G-quadruplex Deoxyribonucleic Acid (DNA) 5'-AAGGCCTT-3' 1d83 NMR dimer (a2) - 2 chains given [8]; 1 chromomycin bound as a Mg++ coordinated dimer Deoxyribonucleic Acid Pribnow Box (DNA) 5'-CATTATAC-3' 1d70 NMR dimer (ab) - 4 models of 2 chains given [8]; last is average structure Deoxyribonucleic Acid (DNA) 5'-CGAGCTCG-3' DUP2rve 3.0 dsDNA + protein dimer (d4 + a2) - 6 chains given [8, 244]; DEL M1; 68 waters Deoxyribonucleic Acid (DNA) 5'-CTCTAGAG-3' 1d93 2.15 dimer (a2) - 1 chain given [8]; 35 waters Deoxyribonucleic Acid (DNA) 5'-GAAGCTTC-3' 1d55 3.0 dimer + peptides (a2 + b2) - 4 chains given [8, 5]; 2 sarcosyl groups, 2 methyl groups, 1 2-amino-1,9-dicarboxy-4,6 dimethyl-3- phenoxazone, and 107 waters Deoxyribonucleic Acid (DNA) 5'-GCCCGGGC-3' 9dna 1.8 dimer (a2) - 1 chain given [8]; 34 waters 1d26 2.12 dimer (a2) - 1 chain given [8]; 5'-GCCC+GGGC-3'; methylene phos- phonate on +G; 29 waters Deoxyribonucleic Acid (DNA) 5'-GCGATCGC-3' DUP2dnj 2.0 dimer + nuclease [8/6, 260]; 1 NAG and 252 waters; 1 SS Deoxyribonucleic Acid (DNA) 5'-GGGCGCCC-3' 2d94 1.7 dimer (a2) - 1 chain given [8]; tetragonal, 293K; 44 waters 2d95 2.0 dimer (a2) - 1 chain given [8]; tetragonal, 115K; 40 waters Deoxyribonucleic Acid (DNA) 5'-GGGGCCCC-3' 2ana 2.5 dimer - 2 chains given [8]; A Deoxyribonucleic Acid (DNA) 5'-GGGATCCC-3' 3ana 2.5 dimer - 2 chains given [8]; A; 9 waters Deoxyribonucleic Acid (DNA) 5'-GGGGTCCC-3' 1d91 2.1 dimer (a2) - 2 chains given [8]; 104 waters Deoxyribonucleic Acid (DNA) 5'-GGGGCTCC-3' 1d92 2.25 dimer (a2) - 2 chains given [8]; 52 waters Deoxyribonucleic Acid (DNA) 5'-GGIGCTCC-3' 1d90 1.7 dimer (a2) - 2 chains given [8]; 81 waters Deoxyribonucleic Acid (DNA) 5'-GGTATACC-3' DUP1dnk 2.3 dimer (ab) + monomer (ab + p) [8/7, 260]; 2 NAGs and 77 waters Deoxyribonucleic Acid (DNA) 5'-GG+UA+UACC-3' 115d 1.7 dimer - 2 chains given [8]; 4 Brs and 85 waters Deoxyribonucleic Acid (DNA) 5'-GTACGTAC-3' and reverse 28dn 2.4 dimer (a2) - 1 chain given [8]; 56 waters 5ana 2.25 dimer (a2) - 1 chain given [8]; 1 Mg++ and 52 waters 1d18 NMR dimer (a2) - 1 model of 2 chains given [8]; 5'-CATGCATG-3'; reverse of 1d19 1d19 NMR dimer (a2) - 1 model of 2 chains given [8]; reverse of 1d18 Deoxyribonucleic Acid (DNA) 5'-GTATATAC-3' 1d42 NMR dimer (a2) - 2 chains given [8] Deoxyribonucleic Acid (DNA) 5'-GTCACATG-3' 124d NMR dimer (ab) - 2 chains given [8] Deoxyribonucleic Acid (DNA) 5'-GTCTAGAC-3' 1d82 2.5 dimer (a2) - 1 chain given [8]; 3 waters Deoxyribonucleic Acid (DNA) 5'-GTGTACAC-3' 1dns 2.0 dimer (a2) - 1 chain given [8]; 1 spermine (one half molecule) 1d78 1.4 dimer (a2) - 1 chain given [8]; 37 waters 1d79 1.45 dimer (a2) - 1 chain given [8]; 35 waters Deoxyribonucleic Acid (DNA) 5'-AGACGTCTA-3' + 5'-TTAGACGTCT-3' DUP1cma 2.8 dimer + repressor (d2 + a2) - 4 chains given [9, 10, 104]; 2 S-adenosylmethionine and 36 waters Deoxyribonucleic Acid (DNA) 5'-CTCCCATCC-3' 1dn6 3.0 dimer (ab) - 2 chains given [9]; non-standard complement Deoxyribonucleic Acid (DNA) 5'-ACCGGCCGGT-3' 1d13 2.0 dimer (a2) - 1 chain given [10]; 36 waters Deoxyribonucleic Acid (DNA) 5'-CATGGCCATG-3' 126d 2.0 dimer (a2) - 2 chains given [10]; 49 waters Deoxyribonucleic Acid (DNA) 5'-CCAACITTGG-3' 1d60 2.2 dimer (a2) - 2 chains given [10]; 1 Mg with 6 waters and 36 waters 1d61 1.3 dimer (a2) - 2 chains given [10]; 1 cacodylate, 1 Ca with 7 waters and 72 waters Deoxyribonucleic Acid (DNA) 5'-CCAAIATTGG-3' 1d62 2.0 dimer (a2) - 1 chain given [10]; 50 waters Deoxyribonucleic Acid (DNA) 5'-CCAAGATTGG-3' 3dnb 1.3 dimer - 2 chains given [10]; 5'-CCAAGATTGG-3'; 3 Mg and 69 waters Deoxyribonucleic Acid (DNA) 5'-CCAxxxxTGG-3' 122d 1.7 dimer - 2 chains given [10]; 5'-CCAGGC+CTGG-3'; refined using TNT; 2 methyl groups on cytidines and 37 waters 123d 1.7 dimer - 2 chains given [10]; 5'-CCAGGC+CTGG-3'; methylated derivative of 1bd1; refined using XPLOR; 2 methyl groups on cytidines and 80 waters 1bd1 1.6 dimer - 1 chain given [10]; B; 5'-CCAGGCCTGG-3'; 2 triethyl- ammonium+s and 41 waters 2d25 1.75 dimer (a2) - 2 chains given [10]; 5'-CCAGGC+CTGG-3'; +C is methylated; refined using NUCLSQ; 80 waters 5dnb 1.4 dimer - 1 chain given [10]; 5'-CCAACGTTGG-3'; 4 Mgs and 77 waters Deoxyribonucleic Acid (DNA) 5'-CCGGCGCCGG-3' 1cgc 2.20 dimer (a2) - 2 chains given [10]; 47 waters Deoxyribonucleic Acid (DNA) 5'-CGATCCATCG-3' 1d23 1.5 dimer (a2) - 2 chains given [10]; 2 hydrated Mgs and 142 waters Deoxyribonucleic Acid (DNA) 5'-CGATCG+ATCG-3' 1da3 2.0 dimer (a2) - 2 chains given [10]; 2 methyl groups, 1 Cl-, 2 hydrated Mg++s, and 45 waters Deoxyribonucleic Acid (DNA) 5'-CGATTAATCG-3' 1d49 1.5 dimer (a2) - 2 chains given [10]; 1 Mg and 108 waters Deoxyribonucleic Acid (DNA) 5'-CGATATATCG-3' 1d56 1.70 dimer (a2) - 2 chains given [10]; 1 Ca++ with 7 waters coordi- nated and 87 waters 1d57 2.00 dimer (a2) - 2 chains given [10]; 1 Mg++ with 6 waters coordi- nated and 55 waters Deoxyribonucleic Acid (DNA) 5'-CGGTGATAGA-3' 1d20 NMR dimer (ab) - 2 chains given [10] Deoxyribonucleic Acid (DNA) 5'-GCGGGCCCGC-3' 137d 1.7 dimer - 2 chains given [10]; orthorhombic crystal form;101 waters 138d 1.8 dimer - 1 chain given [10]; hexagonal crystal form; 38 waters Deoxyribonucleic Acid (DNA) 5'-GCGTATACGC-3' 1d68 NMR dimer (a2) - 2 chains given [10] 1d87 2.25 dimer (a2) - 2 chains given [10]; 110 waters 1d88 2.00 dimer (a2) - 2 chains given [10]; 110 waters Deoxyribonucleic Acid + Ribonucleic Acid Hybrid (DNA/RNA) 5'-R(GCG)-D(TATACGC)- 3' 1d96 2.0 dimer (a2) - 2 chains given [10] Deoxyribonucleic Acid + Ribonucleic Acid - Okazaki Fragment (DNA + RNA) 1ofx 2.00 dimer - 2 chains given [10]; 5'-GGGTATACGC-3' + 5'-R(GCG)- D(TATACCC)-3'; 1 spermine and 93 waters Deoxyribonucleic Acid (DNA) 5'-GGGATATCCC-3' DUP4rve 3.0 dsDNA + protein dimer (d4 + a2) - 6 chains given [10, 244]; DEL M1; 23 waters LAC Operator (Escherichia coli, Strain BMH 74-12) 5'-AATTGTGAGCG-3' DUP1lcc NMR dsDNA + repressor (cd + a) - 3 chains given [11, 11, 51]; left half of operator; minimized average structure; 1 Na+ and 53 waters DUP1lcd NMR dsDNA + repressor (cd + a) - 3 models of 3 chains given [11, 11, 51]; left half of operator; 1 Na+ and 53 waters Deoxyribonucleic Acid ZIF268 Gene (Homo sapiens) 5'-AGCGTGGGCGT-3' DUP1zaa 2.1 dsDNA + monomer - 3 chains given [11, 85]; 3 Zn++s and 129 waters Deoxyribonucleic Acid (DNA) 5'-ATGAGCGAATA-3' 1d69 NMR dimer (a2) - 2 chains given [11] Deoxyribonucleic Acid (DNA) 5'-CCACCCCAAAC-3' DUP2dpv 3.25 DNA + virus capsid (a60) - 2 chains given [584, 11]; 2 divalent metal ions; 1 SS Deoxyribonucleic Acid (DNA) 5'-CCCCCGCGGGGG-3' 2d47 2.0 dimer (a2) - 2 chains given [12]; 1 spermine and 107 waters Deoxyribonucleic Acid (DNA) 5'-CCGTACGTACGG-3' and 5'-GCGTACGTACGC-3' 116d 2.5 dimer - 1 chain given [12]; A?; 5'-CCGTACGTACGG-3'; 40 waters 117d 2.5 dimer - 1 chain given [12]; A; 5'-GCGTACGTACGC-3'; 33 waters Deoxyribonucleic Acid (DNA) 5'-CGAGAATTCGCG-3' 153d 2.9 dimer (a2) - 2 chains given; 5'-CGAGAATTC+GCG-3'; 2 methyls bonded to O6 and 49 waters Deoxyribonucleic Acid (DNA) 5'-CGCAAATTTGCG-3' and variants 111d 2.25 dimer (a2) - 2 chains given [12]; 5'-CGCAAATTGGCG-3'; 62 waters 121d 2.2 dimer (a2) - 2 chains given [12]; 1 netropsin and 47 waters 1d63 2.00 dimer (a2) - 2 chains given [12]; 1 berenil, 1 Mg++, and 65 waters 1d65 2.20 dimer (a2) - 2 chains given [12]; 71 waters 1d81 2.5 dimer (a2) - 2 chains given [12]; 5'-CGCAAATTIGCG-3'; 71 waters 2dnd 2.2 dimer (a2) - 2 chains given [12]; 1 distamycin and 75 waters Deoxyribonucleic Acid (DNA) 5'-CGCAAAAATGCG-3' 1bdn 2.6 dimer (ab) - 4 chains given [12]; B; 2 Mg++s and 21 waters Deoxyribonucleic Acid (DNA) 5'-CGCAAAAAAGCG-3' 1d98 2.5 dimer (ab) - 2 chains given [12]; 21 waters Deoxyribonucleic Acid (DNA) 5'-CGCATATATGCG-3' 1dn9 2.2 dimer (a2) - 2 chains given [12]; 5'-CGCATATATGCG-3'; 43 waters Deoxyribonucleic Acid (DNA) 5'-CGCGAAAAAACG-3' 1d89 2.3 dimer (ab) - 6 chains given [12]; 55 waters Deoxyribonucleic Acid (DNA) 5'-CGCGAAAACGCG-3' 1ndn 3.0 trimer - 6 chains given [12, 6, 6]; 5'-CGCGAAAACGCG-3'; short chains are complementary to long chain; 133 waters Deoxyribonucleic Acid (DNA) 5'-CGCAAATTCGCG-3' 1d99 2.5 dimer (a2) - 2 chains given [12]; 78 waters Deoxyribonucleic Acid (DNA) 5'-CGCGAATTCGCG-3' and variants 112d 2.5 dimer (a2) - 2 chains given [12]; B; 5'-CGCGAATTAGCG-3'; 83 waters 113d 2.5 dimer (a2) - 2 chains given [12]; B; 5'-CGCGAATTTGCG-3'; 72 waters 114d 2.5 dimer (a2) - 2 chains given [12]; B; 5'-CGCIAATTAGCG-3'; 64 waters 127d 2.0 dimer (a2) - 2 chains given [12]; 1 Hoechst 33258 and 121 waters 128d 2.5 dimer (a2) - 2 chains given [12]; 5'-CGC+GAATTCGCG-3'; 2 ethyl groups bonded to O6 of +G, 1 Hoechst 33258, and 68 waters 129d 2.25 dimer (a2) - 2 chains given [12]; 1 Hoechst 33342 and 64 waters 130d 2.5 dimer (a2) - 2 chains given [12]; 5'-CGC+GAATTCGCG-3'; 2 ethyl groups bonded to O6 of +G, 1 Hoechst 33342, and 68 waters 1bna 2.3 dimer (a2) - 2 chains given [12]; B; 290K; 80 waters 2bna 2.7 dimer (a2) - 2 chains given [12]; B; 16K; 83 waters 3bna 3.0 dimer (a2) - 2 chains given [12]; B; 5'-CGCGAATT-Br-CGCG-3'; 298K; 60% MPD; 2 Brs and 44 waters 4bna 2.3 dimer (a2) - 2 chains given [12]; B; 5'-CGCGAATT-Br-CGCG-3'; 277K; 60% MPD; 2 Brs and 114 waters 5bna 2.6 dimer (a2) - 2 chains given [12]; B; complex with cisplatin; 128 waters 6bna 2.21 dimer (a2) - 2 chains given [12]; B; 5'-CGCGAATT-Br-CGCG-3'; 2 Brs, 1 netropsin, and 75 waters 7bna 1.9 dimer (a2) - 2 chains given [12]; B; 290K; 78 waters; includes anisotropy factors 8bna 2.2 dimer (a2) - 2 chains given [12]; B; 1 Hoechst 33258, 1 Mg, and 175 waters 9bna 1.9 dimer (a2) - 2 chains given [12]; B; 64 waters 1d27 2.0 dimer (a2) - 2 chains given [12]; 5'-CGC+GAATTTGCG-3'; +G is O6- methylguanine; 69 waters 1d31 2.6 dimer (a2) - 2 chains given [13]; 5'-CGCAGAATTCGCG-3'; has bulge 1d43 2.0 dimer (a2) - 2 chains given [12]; 0 deg C; piperazine up; 1 Hoecsht 33258, 1 Mg, and 61 waters 1d44 2.0 dimer (a2) - 2 chains given [12]; 0 deg C; piperazine down; 1 Hoecsht 33258, 1 Mg, and 65 waters 1d45 1.9 dimer (a2) - 2 chains given [12]; -25 deg C; piperazine down; 1 Hoecsht 33258, 1 Mg, and 94 waters 1d46 2.0 dimer (a2) - 2 chains given [12]; -100 deg C; piperazine down; 1 Hoecsht 33258, 1 Mg, and 91 waters 1d64 2.10 dimer (a2) - 2 chains given [12]; 5'-CGCGAATTGCGC-3'; 1 pentami- dine and 77 waters 1d80 2.2 dimer (a2) - 2 chains given [12]; 5'-CGCGAATTGGCG-3'; 72 waters 1d85 2.5 dimer (a2) - 2 chains given [12]; 5'-CGC+GAATTCGCG-3'; 2 ethyl- ated guanines, 1 netropsin, and 89 waters 1d86 2.2 dimer (a2) - 2 chains given [12]; 1 netropsin and 74 waters 2dbe 2.5 dimer (a2) - 2 chains given [12]; 1 berenil and 48 waters 4dnb 2.0 dimer - 2 chains given [12]; 5'-CGCGA+ATTCGCG-3'; 2 methylated adenines; 87 waters 1dnh 2.25 dimer (a2) - 2 chains given [12]; 1 Hoechst 33258 and 126 waters 1dnm 2.5 dimer (a2) - 2 chains given [12]; 5'-CGCAAGCTGGCG-3'; 1 spermine (one half molecule) and 47 waters 1prp 2.1 dimer (a2) - 2 chains given [12]; 1 propami dine and 69 waters Deoxyribonucleic Acid (DNA) 5'-CGCGATATCGCG-3' and variants 1dne 2.4 dimer (a2) - 2 chains given [12]; 5'-CGCGATATCGCG-3'; 1 netropsin and 60 waters Deoxyribonucleic Acid (DNA) 5'-CGCGCGCGCGCG-3' 2zna --- dimer - 2 chains given [12]; idealized Z-DNA model; probably based on 2dcg; form Z-I 3zna --- dimer - 2 chains given [12]; idealized Z-DNA model; probably based on 2dcg; form Z-II Deoxyribonucleic Acid (DNA) 5'-CGCGAATTCGCG-3' and variants 1d30 2.4 dimer (a2) - 2 chains given [12]; 1 4'-6-diamidine-2-phenyl indole; 26 waters 1d75 2.8 dimer (a2) - 2 chains given [12]; 5'-CGCGAATT(+A)GCG-3'; 2 8-oxo- adenines and 67 waters Deoxyribonucleic Acid (DNA) 5'-CGCIAATTCGCG-3' 1d77 2.4 dimer (a2) - 2 chains given [12]; 44 waters Deoxyribonucleic Acid (DNA) 5'-CGTGAATTCACG-3' 1d28 2.7 dimer (a2) - 2 chains given [12]; 85 waters 1d29 2.5 dimer (a2) - 2 chains given [12]; 36 waters; solved by different group Deoxyribonucleic Acid (DNA) 5'-CGTAGATCTACG-3' 119d 2.25 dimer - 2 chains given [12]; 1 Mg++ and 137 waters Deoxyribonucleic Acid (DNA) 5'-GCCGAATTCGGC-3' 132d NMR dimer - 2 chains given [12]; 1 structure Deoxyribonucleic Acid (Oxytricha) 5'-GGGGTTTTGGGG-3' 1d59 2.50 tetramer (a4) - 4 chains given [12] Deoxyribonucleic Acid (DNA) 5'-CTGTAGTGCTCAC-3' 1da4 NMR dimer (ab) - 2 models of 2 chains given; 1 cis-platinum-(NH3)2; "loop in" model 1da5 NMR dimer (ab) - 2 models of 2 chains given; 1 cis-platinum-(NH3)2; "loop out" model Deoxyribonucleic Acid (DNA) 5'-AGATAAACGTTTATCT-3' DUP1gat NMR dsDNA + dimer (d2 + a2) - 2 chains given [16, 60]; minimized average structure; 1 Zn ++ DUP1gau NMR dsDNA + dimer (d2 + a2) - 31 models of 2 chains given [16, 60]; 1 Zn ++ Deoxyribonucleic Acid (DNA) 5'-CGCGCGTTTTCGCGCG-3' 1d16 2.1 dimer (a2) - 1 chain given [16]; 70 waters Deoxyribonucleic Acid (DNA) 5'-GCGCGCGCGCGCGCGC-3' 5zna --- dimer (a2) - 2 chains given [16]; model Deoxyribonucleic Acid (DNA) 5'-GGGGGGGGGGGGGGGG-3' 1dn7 --- dimer (ab) - 2 chains given [16]; model Deoxyribonucleic Acid (Synthetic?) 5'-CCGACCGACGTCGGTCG-3' DUP2bop 1.7 dsDNA + virus (d2 + a2) - 2 chains given [17, 85]; protein: DNA- binding domain, residues 325-410; 2 Ybs and 121 waters DNA Operator Cro (Phage Lambda) 5'-TATCACCGCGGGTGATA-3' DUP4cro 3.9 CA dsDNA + repressor (d2 + a2) - 12 chains given [17, 66] Glucocorticoid Receptor (Rattus rattus) 5'-CCAGAACATCGATGTTCTG-3' DUP1glu 2.9 dsDNA + receptor (d2 + a2) - 4 chains given [19, 81]; fragment of protein (440 - 525); 4 Zn++s and 41 waters GAL4 Recognition Site (DNA) 5'-CCGGAGGACAGTCCTCCGG-3' DUP1d66 2.7 dsDNA + dimer (d2 + a2) - 4 chains given [19, 66]; 4 Cds and 51 waters; chain D DNA has one base pair diff from chain E TRP Repressor/Operator (Synthetic) 5'-TGTACTAGTTAACTAGTAC-3' DUP1tro 1.9 dsDNA + dimer (d2 + a2) - 8 chains given [19, 107]; waters Deoxyribonucleic Acid (DNA) 5'-ATGGCGCCCGAACAGGGAC-3' DUP1hmi 3.0 CA dsDNA (ab) + HIV RT - 4 chains given [19, 18, 556, 430]; C280S mutant DNA Operator (Phage Lambda) 5'-AATACCACTGGCGGTGATAT-3' DUP1lmb 1.8 dsDNA + repressor (d2 + a2) - 4 chains given [20, 92]; super- sedes 1lrd; 140 waters DNA Operator OR1 (Phage 434) 5'-AAGTACAAACTTTCTTGTAT-3' DUP3cro 2.5 dsDNA + repressor (d2 + a2) - 4 chains given [20, 71]; 25 waters DUP2or1 2.5 dsDNA + repressor (d2 + a2) - 4 chains given [20, 69]; 44 waters DNA Operator OR2 (Phage 434) 5'-GACAAACAAGATACATTGTAT-3' DUP1rpe 2.5 dsDNA + repressor (cd + a2) - 4 chains given [21, 19, 69]; 36 waters DNA Operator OR3 (Phage 434) 5'-AAGTACAGTTTTTCTTGTAT-3' DUP1per 2.5 dsDNA + repressor (d2 + a2) - 4 chains given [20, 69]; 40 waters AP-1 DNA 5'-TTCCTATGACTCATCCAGTT-3' DUP1ysa 2.9 dsDNA + GCN4 (d2 + a2) - 4 chains given [20, 57]; 17 waters Deoxyribonucleic Acid Poly-CT/GA (DNA) 1d71 --- dimer (ab) - 2 chains given [47]; 23(GA)-G and complement; "nodule" DNA CAP-DNA (Escherichia coli) 5'-GTCACACTTTTCGGCGAAAAGTGTGACATAT-3' DUP1cgp 3.0 dimer + activator protein (ab + a2) - 4 chains given [31, 205]; 2 cyclic AMPs Deoxyribonucleic Acid (DNA) 171 bp 1dnn --- dimer (ab) - 2 chains given; model of 171 bp dsDNA DNA Polymerase I Klenow Fragment (Escherichia coli) (1dpi: 1dpi) {domain 1: a/b doubly wound para beta} {domain 2: a/b misc anti beta} 1dpi 2.8 CA 1 chain [605]; 1 Zn Dihydrofolate Reductase (Escherichia coli) (4dfr.B: 4dfr.B [3dfr] [8dfr]) {a/b doubly wound para beta} [dfr] 4dfr 1.7 monomer - 2 chains given [159]; supersedes 2dfr; chain B pre- ferred for structural comparisons; resistant strain; 2 MTXs, 2 Cl-s, 1 Ca++, and 428 waters; K154E variant 5dfr 2.3 monomer [159]; apo; resistant strain; 3 Cl-s and 120 waters 6dfr 2.4 monomer [159]; resistant strain; 1 NADP+, 1 Ca++, and 72 waters 7dfr 2.5 monomer [159]; resistant strain; 1 folate, 1 NADP+, and 55 waters 1dhi 1.9 monomer - 2 chains given [159]; D27S mutant; 2 MTXs, 2 Cl-s, 1 Ca++, and 385 waters 1dhj 1.8 monomer - 2 chains given [159]; D27S and F137S mutant; 2 MTXs, 2 Cl-s, 1 Ca++, and 404 waters 1dra 1.9 monomer - 2 chains given [159]; D27E mutant; isozyme 1; 2 MTXS, 2 Cl-s, 1 Ca++, and 426 waters 1drb 1.9 monomer - 2 chains given [159]; D27C mutant; isozyme 1; 2 MTXs 2 Cl-s, 2 ethanols, 1 Ca++, and 426 waters 2drc 1.9 monomer - 2 chains given [159]; W22F mutant; chain B preferred; 2 MTXs, 1 Ca++, 2 Cl-s, and 48 waters 3drc 1.9 monomer - 2 chains given [159]; 2 MTXs, 2 Cl-s, 1 Ca++, and 377 waters Dihydrofolate Reductase (Gallus gallus) (8dfr: 8dfr [3dfr] [4dfr.B]) {a/b doubly wound para beta} [dfr] 8dfr 1.7 monomer [189]; 1 NADPH, 1 Ca++, and 122 waters 1dr1 2.2 monomer [189]; 1 NADP+, 1 1,2-dihydroxypropyl-6-pterin, 1 Ca++, and 133 waters 1dr2 2.3 monomer [189]; 1 thio-NADP+, 1 Ca++, and 73 waters 1dr3 2.3 monomer [189]; 1 thio-NADP+, 1 1,2-dihydroxypropyl-6-pterin, 1 Ca++, and 110 waters 1dr4 2.4 monomer [189]; Cys 11 - modified by methyl Hg; 1 NADP+, 1 Ca++, 1 1,2-dihydroxypropyl-6-pterin, and 76 waters 1dr5 2.4 monomer [189]; Cys 11 - modified by methyl Hg; 1 NADP+, 1 Ca++, and 73 waters 1dr6 2.4 monomer [189]; 1 mercuric benzoate, 1 NADP+, 1 1,2-dihydroxypro- pyl-6-pterin, 1 Ca++, and 74 waters 1dr7 2.4 monomer [189]; 1 mercuric benzoate, 1 NADP+, 1 Ca++, and 56 water Dihydrofolate Reductase (Homo sapiens) (1drf: 8dfr [3dfr] [4dfr.B]) {a/b doubly wound para beta} [dfr] 1dhf 2.3 monomer - 2 chains given [186]; 2 folates and 116 waters 2dhf 2.3 monomer - 2 chains given [186]; 2 5-deazafolates and 116 waters 1drf 2.0 monomer [186]; recombinant form; 1 folate, 2 sulfates, and 249 waters Dihydrofolate Reductase (Lactobacillus casei) (3dfr: 3dfr [4dfr.B] [8dfr]) {a/b doubly wound para beta} [dfr] 3dfr 1.7 monomer [162]; supersedes 1dfr; 1 NADPH, 1 MTX, and 264 waters Dihydrolipoamide Dehydrogenase (Azotobacter vinelandii) (3lad.A: 3lad.A [3grs] [2tpr.A] [1lvl] [1npx]) {domain 1: a/b doubly wound para beta var} {domain 2: a/b doubly wound para beta var} {domain 3: a/b doubly wound anti beta} 3lad 2.2 dimer (a2) - 2 chains given [476]; 2 FADs and 451 waters; 2 SSs Dihydrolipoamide Dehydrogenase (Pseudomonas putida) (1lvl: 1lvl [3grs] [3lad.A] [2tpr.A] [1npx]) {domain 1: a/b doubly wound para beta var} {domain 2: a/b doubly wound para beta var} {domain 3: misc anti beta} 1lvl 2.45 dimer (a2) - 1 chain given [458]; 1 FAD, 1 NAD, and 190 waters; 1 SS Dihydrolipoamide Succinyltransferase (Escherichia coli) (1bbl: 1bbl) {anti alpha + coil} 1bal NMR monomer - 56 models given [51]; E3 binding domain - from 2-oxo- glutarate dehydrogenase multienzyme complex 1bbl NMR monomer [51]; energy minimized average; E3 binding domain - from 2-oxoglutarate dehydrogenase multienzyme complex Dihydrolipoyl Transacetylase (Azotobacter vinelandii) (1eaf: 1eaf) {a/b doubly wound misc beta} 1eaa 2.6 24mer - 1 chain given [243]; catalytic domain; 37 waters 1eab 2.6 24mer - 1 chain given [243]; catalytic domain; 1 ACO, 1 lipo- amide, 42 waters 1eac 2.6 24mer - 1 chain given [243]; catalytic domain; 1 ACO, 1 dithio- theitol, and 36 waters 1ead 2.6 24mer - 1 chain given [243]; catalytic domain; 1 ACO and 45 waters 1eae 3.0 24mer - 1 chain given [243]; catalytic domain; 1 lipoamide and 30 waters 1eaf 2.3 24mer - 1 chain given [243]; catalytic domain; 1 hydrogen sul- fite and 147 waters Dihydropteridine Reductase (Rattus norvegicus) (1dhr: 1dhr) {a/b doubly wound para beta} 1dhr 2.3 monomer? [241]; 1 NADH and 136 waters Disulfide Bond Formation Protein (Escherichia coli) (1dsb.A: 1dsb.A) {domain 1: misc anti beta} {domain 2: misc anti alpha} 1dsb 2.0 monomer? - 2 chains given [189]; 195 waters; 2 SSs E42 Protein Product of Gene E2A (Homo sapiens) (1hlh.A: 1hlh.A) {up down anti alpha} 1hlh --- dimer? (a2) - 2 chains given [64]; helix-loop-helix motif; non- experimental model Echistatin (Echis carinatus) (2ech: 2ech [1kst]) {SS rich anti beta} 2ech NMR monomer? - 8 models given [50]; 1 terminal amide; 4 SSs EcoRI Endonuclease (Escherichia coli) (1r1e.E: 1r1e.E) {misc anti beta + alpha} 1r1e 2.7 CA dimer + dsDNA (a2 + d2) - 2 chains given [276, 13] EcoRV Endonuclease (Escherichia coli) (1rve.A: 1rve.A) {domain 1: misc anti beta} {domain 2: misc anti alpha} 1rve 2.5 dimer (a2) - 2 chains given [245]; 49 waters 2rve 3.0 dimer + dsDNA (a2 + d4) - 6 chains given [244, 8]; DEL M1; 68 waters 4rve 3.0 dimer + dsDNA 1.5*(a2 + d2) - 6 chains given [244, 10]; DEL M1; 23 waters Eglin C (Hirudo medicinalis) (1egl: 1egl [2ci2.I]) {a/b misc para beta} [eglin] DUP1acb 2.0 inhibitor + alpha chymotrypsin - 2 chains given [70, 245]; N33D variant; 142 waters DUP1cse 1.2 inhibitor + protease subtilisin [71, 274]; 2 Ca++s and 432 waters 1egl NMR monomer - 25 models given [70]; N33D variant DUP1mee 2.0 inhibitor + mesentericopeptidase - 2 chains given [64, 275]; part of seq missing; 2 Cas and 312 waters DUP1sbn 2.1 inhibitor + subtilisin Novo - 2 chains given [70, 274]; L45R mutant; part of seq missing; 2 Ca++s and 316 waters DUP2sec 1.8 inhibitor + protease subtilisin [71, 274]; 3 Ca++s and 170 waters DUP1sib 2.4 inhibitor + protease subtilisin (i + a) - 2 chains given [70, 275]; R53K mutant; 2 Ca++s and 195 waters DUP1tec 2.2 inhibitor + protease thermitase [70, 279]; N33D variant; 2 Ca++s, 1 Na+, and 208 waters DUP2tec 1.98 inhibitor + protease thermitase [70, 279]; N33D variant; 5 mM Ca; 2 Ca++s, 1 Na+, and 224 waters DUP3tec 2.0 inhibitor + protease thermitase [70, 279]; N33D variant; 100 mM Ca; 3 Ca++s and 130 waters Elastase, Human Leukocyte (Neutrophil) (Homo sapiens) (1hne.E: 1hne.E [2cga.A] [3est] [1tgn] [1hf1] [2cp1] [1ppb.H] [3rp2.A] [1sgt] [1ton]) {domain 1: Greek anti beta} {domain 2: Greek anti beta} [s_prot+] 1hne 1.84 monomer + inhibitor [218, 4]; 1 methoxysuccinyl-Ala-Ala-Pro-Ala- chloromethyl inhibitor; 225 waters 1ppf 1.8 monomer + ovomucoid inhibitor - 2 chains given [218, 56]; 6 NAGs, 2 FUCs, 6 MANs, 2 GLCs, and 272 waters; 7 SSs 1ppg 2.3 monomer + inhibitor [218, 5]; 1 methoxysuccinyl-Ala-Ala-Pro-Ala- chloromethyl inhibitor, 6 NAGs, 2 FUCs, 6 MANs, 2 GLCs, and 192 waters; 4 SSs Elastase (Pseudomonas aeruginosa) (1ezm: 1ezm [3tln]) {domain 1: open face anti beta} {domain 2: Greek anti alpha} 1ezm 1.5 monomer [301]; 1 Zn++, 1 Ca++, and 157 waters; 2 SSs Elastase (Sus Scrofa) (3est: 3est [2cga.A] [1tgn] [1hf1] [2cp1] [1ppb.H] [3rp2.A] [1ton] [1hne.E] [1sgt]) {domain 1: Greek anti beta} {domain 2: Greek anti beta} [s_prot+] 1est 2.5 monomer [240]; 1 sulfate S, 1 p-toluenesulfonyl derivative of serine, and 25 waters; 4 SSs 2est 2.5 monomer + inhibitor [240, 4]; 1 trifluoroacetyl-L-lysyl-L-alanyl- P-trifluoromethyl-phenylanilide, 1 sulfate, 45 waters; 4 SSs 3est 1.65 monomer [240]; native; 1 Ca++, 2 sulfates, and 129 waters; 4 SSs 4est 1.78 monomer + inhibitor - 2 chains given [240, 5]; 1 peptide with 1,1-difluoro-N-phenylethyl acetamide, 1 Ca++, 1 sulfate, and 156 waters; 4 SSs 5est 2.09 monomer + inhibitor - 2 chains given [240, 3]; 1 carbobenzoxy- alanyl-isoleucylboronic acid, 1 Ca++, 1 sulfate, and 202 waters; 4 SSs 6est 1.8 monomer [240]; crystallized in 10% dimethylformamide with pH 5.3 acetate buffer; 3 DMFs, 1 Ca++, 1 sulfate, and 114 waters; 4 SSs 7est 1.8 monomer + inhibitor - 2 chains given [240, 4]; crystallized in 10% dimethylformamide with pH 5.3 acetate buffer; 1 trifluoro- acetate, 1 trifluoromethylphenylanilide, 5 DMFs, 1 Ca++, 1 sul- fate, and 103 waters; 4 SSs 8est 1.78 monomer [240]; 1 4-chloro-3-ethoxy-7-guanidino-isocoumarin, 1 sulfate, 1 Ca++, and 169 waters; 4 SSs 9est 1.9 monomer [240]; 1 (1-bromoethyl)(2'-formyl-4'-amino-phenyl)ace- tate, 1 sulfate, 1 Ca++, and 169 waters; 4 SSs 1inc 1.94 monomer [240]; 1 (1-(5-chloro-4-oxo-4H-3,1-benzoxazine-2-yl)-2- methyl-propyl) carbamic acid 1,1-dimethylethyl ester, 1 sulfate, 1 Ca++, and 141 waters; 4 SSs 1jim 2.31 monomer [240]; 1 methyl 2-acetoxy-2-(2-carboxy-4-amino-phenyl) acetate, 1 sulfate, and 133 waters; 4 SSs Elongation Factor TU (Escherichia coli B) (1etu: 1etu) {a/b doubly wound para beta} [etu] 1efm 2.7 CA 1 chain [393]; trypsin modified; excised residues labeled EXC; 1 Mg and 1 GDP; C terminus S vs. G in 1etu 1etu 2.9 monomer [394]; domain I (part of molecule not included in data set); 1 GDP and 1 Mg; excised residues labeled EXC Endo-1,4-Beta-D-Glucanase (Thermomonospora fusca, strain YX) (1tml: 1tml [3cbh]) {a/b singly wound para beta} 1tml 1.8 monomer [286]; true C-terminus not known; 1 sulfate and 73 waters; 2 SSs Endochitinase (Hordeum vulgare l.) (1baa: 1baa)_ {misc anti alpha} 1baa 2.8 monomer? [243]; 3 SSs Endonuclease III (Escherichia coli) (1abk: 1abk) {domain 1: up down anti alpha} {domain 2: metal rich alpha ligand cage} 1abk 2.0 monomer? [211]; 1 Fe4-S4 and 118 waters Endonuclease V (Bacteriophage T4) (1end: 1end) {misc anti alpha} 1end 1.6 monomer [137]; 100 waters Endothiapepsin (Endothia parasitica) (4ape: 2apr [3psg] [1smr.A] [1lya.B] [3psg] [1mpp]) {domain 1: -2-174: multiple anti beta} {domain 2: 175-326: multiple anti beta} [ac_prot] 4ape 2.1 monomer [330]; 342 waters; 1 SS 1eed 2.0 monomer + inhibitor - 2 chains given [330, 4]; 1 tert-butyloxy- carbonyl, 1 1-hydroxy-3-phenylalanine-propylene, 1 1-hydroxy-3- phenylalanine-ethylene, and 278 waters; 1 SS 1ent 1.9 monomer + inhibitor PD130328 - 2 chains given [330, 5]; 1 tert- butyloxycarbonyl, 1 phophostatine, 1 decarboxy-isoleucine, 2 sulfates, and 265 waters; 1 SS 1er8 2.0 monomer + inhibitor H-77 [330, 8]; 67 waters; 1 SS 2er0 3.0 monomer + inhibitor L364,099 [330, 9]; 1 isovaleric acid, 1 5- cyclohexyl-4-amino-3-hydroxy pentanoic acid, and 1 terminal amide; 1 SS 2er6 2.0 monomer + inhibitor H-256 [330, 7]; 321 waters; 1 SS 2er7 1.6 monomer + inhibitor H-261 [330, 8]; 3 sulfates and 321 waters; 1 SS 2er9 2.2 monomer + inhibitor L363,564 [330, 9]; 322 waters; 1 SS 3er3 2.0 monomer + inhibitor CP-71,362 [330, 6]; 246 waters; 1 SS 3er5 1.8 monomer + inhibitor H-189 [330, 10]; 1 statine and 223 waters; 1 SS 4er1 2.0 monomer + inhibitor PD125967 [330, 4]; 260 waters; 1 SS 4er2 2.0 monomer + inhibitor pepstatin [330, 6]; 3 sulfates and 343 waters; 1 SS 4er4 2.1 monomer + inhibitor H-142 [330, 10]; 325 waters; 1 SS 5er1 2.0 monomer + inhibitor BW624 [330, 6]; 1 leucinol, 1 methylene, 1 methoxy, and 330 waters; 1 SS 5er2 1.8 monomer + inhibitor CP-69,799 [330, 6]; 1 tert-butyloxycarbonyl anion, 1 N-isobutyl-N-carboxy-2-hydroxy-3-amino-4 246 waters; 1 SS Engrailed Homeodomain (Drosophila melanogaster) (1hdd.C: 1hdd.C [2hoa]) {misc anti alpha} 1hdd 2.8 monomer + monomer + dsDNA - 4 chains given [61, 21] Enolase (2-Phospho-D-Glycerate Hydrolase) (Saccharomyces cerevisiae) (4enl: 4enl) {domain 1: 1-128: open face anti beta + anti alpha} {domain 2: 129-436: a/b singly wound para beta} 3enl 2.25 dimer (a2) - 1 chain given [436]; supersedes 2enl; apo; 1 sulfate and 353 waters 4enl 1.9 dimer (a2) - 1 chain given [436]; holo; 1 Zn++, 1 sulfate, and 348 waters 5enl 2.2 dimer (a2) - 1 chain given [436]; 1 Ca++, 1 2-phospho-D-glyceric acid, and 355 waters 6enl 2.2 dimer (a2) - 1 chain given [436]; 1 Zn++, 1 phosphoglycolic acid, and 344 waters 7enl 2.2 dimer (a2) - 1 chain given [436]; 1 Mg++, 1 2-phospho-D-glyceric acid, and 347 waters 1nel 2.6 dimer (a2) - 1 chain given [436]; 1 Mg++, 1 phosphate, 1 F-, and 274 waters 5-Enol-Pyruvyl-3-Phosphate Synthase (Escherichia coli) (1eps: 1eps) {domain 1: 19-242: a/b Greek anti beta + para alpha} alpha inside {domain 2: 1-18+243-437: a/b Greek anti beta + para alpha} alpha inside 1eps 3.0 CA monomer? [427] Epidermal Growth Factor (Mus musculus) (1epg: 1epg) {SS rich anti beta} 1egf NMR monomer - 16 models given [53]; multiple models confuse some display programs; 3 SSs 3egf NMR monomer - 16 models given [53]; after energy minimization; multi- ple models confuse some display programs; 3 SSs 1epg NMR monomer [53]; pH 2; minimized mean structure; preferred structure for modeling use (over 1epi); 3 SSs 1eph NMR monomer - 10 models given [53]; pH 2; multiple models confuse some display programs; 3 SSs 1epi NMR monomer [53]; pH 6.8; minimized mean structure; 3 SSs 1epj NMR monomer - 5 models given [53]; pH 6.8; multiple models confuse some display programs; 3 SSs Erabutoxin (Laticauda semifasciata) (3ebx: 3ebx [1cdt.A] [1nbt.A] [2abx.A] [2ctx] [1fas]) {SS rich anti beta} [tox+] 1nxb 1.38 monomer [62]; B; H6Q and Q7H; 4 SSs 3ebx 1.4 monomer [62]; B; supersedes 2ebx; 1 sulfate and 111 waters; 4 SSs 5ebx 2.0 monomer [62]; A; H62N; 1 sulfate and 62 waters; 4 SSs 6ebx 1.7 dimer (a2) - 2 chains given [62]; B; 1 SCN- and 97 waters; 8 SSs Erythroid Transcription Factor GATA-1 (Gallus gallus) (1gat.A: 1gat.A) {a/b misc anti beta} 1gat NMR dimer + dsDNA (a2 + d2) - 2 chains given [60, 16]; minimized average structure; 1 Zn ++ 1gau NMR dimer + dsDNA (a2 + d2) - 31 models of 2 chains given [60, 16]; 1 Zn ++ Endothelin 1 (Synthetic) (1edp: 1edp) {SS rich alpha} 1edp NMR monomer [17]; minimized best conformer; 2 SSs Factor H (Homo sapiens) (1hcc: 1hcc) {domain 1: SS rich Greek anti beta} homologous to domain 2 {domain 2: SS rich Greek anti beta} 1hcc NMR monomer [59]; energy minimized average structure; 16th complement control protein; contains one artifactual cis peptide bond; 2 SSs 1hfh NMR monomer? [120]; 15th and 16th C-module pair; minimum averaged structure 1hfi NMR monomer? [62]; 15th C-module pair; minimum averaged structure Fasciculin 1 (Dendroaspis angusticeps) (1fas: 1fas [3ebx] [1cdt.A] [1nbt.A] [2abx.A] [2ctx]) {SS rich anti beta} 1fas 1.8 monomer? [61]; 105 waters; 4 SSs Fatty Acid Binding Protein (Homo sapiens) (2hmb: 2hmb [1icm] [1opb.A] [1mdc]) {up down anti beta} 2hmb 2.1 monomer [132]; holo; 1 1-hexyldecanoic acid and 54 waters Fatty Acid Binding Protein (Manduca sexta l.) (1mdc: 1mdc [1icm] [1opb.A] [2hmb]) {up down anti beta} 1mdc 1.75 monomer? [132]; 1 palmitate, 1 sulfate, and 70 waters Intestinal Fatty Acid Binding Protein (Rattus rattus and Rattus norvegicus) (1ifb: 1icm [1opb.A] [2hmb] [1mdc]) {up down anti beta} 1icm 1.5 monomer? [131]; holo; 1 myristate and 130 waters 1icn 1.74 monomer? [131]; R106Q mutant; holo; 1 oleate and 133 waters 1ifb 1.96 monomer [131]; apo, form 1; 52 waters 2ifb 2.0 monomer [131]; holo; 1 palmitic acid and 61 waters 1ifc 1.19 monomer [132]; apo, form 2; file contains coordinates for two superposed structures Felix (designed protein) (3flx: 3flx) {up down anti alpha} 1flx --- monomer [79]; model; set disulfides and helix distance 3flx --- monomer [79]; model 2; modeled after hemerythrin Ferredoxin (Cyanobacterium anabaena) (1fxa.A: 1frr.A) {metal rich misc anti beta} [fxc+] 1fxa 2.5 monomer - 2 chains given [98]; 2 Fe2-S2 clusters and 234 waters Ferredoxin (Azotobacter vinelandii) (5fd1: 5fd1 [1fdx]) {metal rich Greek anti beta} [ferredox] 5fd1 1.9 monomer [106]; supersedes 4fd1; 1 Fe4-S4, 1 Fe3-S4, and 30 waters 1fd2 1.9 monomer [106]; C20A mutant; 1 Fe4-S4, 1 Fe3-S4, and 31 waters 2fd2 1.9 monomer [106]; C24A mutant; 1 Fe4-S4, 1 Fe3-S4, and 30 waters 1fda 2.1 monomer [106]; oxidized; pH 6.0; 1 Fe4-S4, 1 Fe3-S4, and 36 waters 1fdb 2.2 monomer [106]; reduced; pH 6.0; 1 Fe4-S4, 1 Fe3-S4, and 23 waters 1fdc 2.1 monomer [106]; reduced; pH 8.0; 1 Fe4-S4, 1 Fe3-S4, and 25 waters 1fdd 1.9 monomer [106]; D15N mutant; 1 Fe4-S4, 1 Fe3-S4, and 23 waters 1fer 2.3 monomer [106]; pH 6.5; 1 Fe4-S4, 1 Fe3-S4, and 98 waters Ferredoxin (Bacillus thermoproteolyticus) (2fxb: 2fxb [1fxd]) {metal rich misc beta} [ferredox] 2fxb 2.3 monomer [81]; supersedes 1fxb; 1 Fe4-S4 and 59 waters Ferredoxin (Equisetum arvense) (1frr.A: 1frr.A) {metal rich misc anti beta} [fxc+] 1frr 1.8 monomer - 2 chains given [95]; 2 Fe2-S2s and 183 waters Ferredoxin (Peptococcus aerogenes) (1fdx: 1fdx [5fd1]) {metal rich misc beta} [ferredox] 1fdx 2.0 monomer [54]; 2 (Fe4-S4)s Ferredoxin (Spirulina platensis) (3fxc: 1frr.A) {metal rich misc anti beta} [fxc+] 3fxc 2.5 monomer [98]; supersedes 1fxc; 1 Fe2-S2 Ferredoxin I (Aphanothece sacrum) (1fxi.A: 1frr.A) {metal rich misc anti beta} [fxc+] 1fxi 2.2 monomer - 4 chains given [96]; 4(Fe2-S2)s and 158 waters Ferredoxin II (Desulfovibrio gigas) (1fxd: 1fxd [2fxb]) {metal rich misc beta} [ferredox+] 1fxd 1.7 monomer [58]; 1 SD-CE bonded to SG of Cys 11, 1 Fe3-S4, and 56 waters; 1 SS Ferredoxin NADP+ Oxidoreductase (Spinacia oleracea) (1fnr: 1fnr) {domain 1: 19-159: Greek anti beta} {domain 2: 160-315: a/b doubly wound para beta} 1fnr 2.2 monomer [314]; 1 FAD 2fnr 3.0 monomer [314]; 1 FAD and 1 2'-phospho-5'-AMP Ferritin (Homo sapiens) (1fha: 1fha) {up down anti alpha} 1fha 2.4 24-mer - 1 chain given [183]; K86Q mutant; 1 Fe, 2 Cas, and 20 waters Fibroblast Growth Factor (Bos taurus) (1bar.A: 4fgf) {misc anti beta} 1afc 2.7 monomer - 8 chains given [140]; C47A mutant; 8 sucrose octa- sulfates 1bar 2.7 monomer - 2 chains given [140]; C47A and H93G mutant; acidic; 36 waters Basic Fibroblast Growth Factor (Homo sapiens) (4fgf: 4fgf) {misc anti beta} 1bas 1.9 monomer [154]; C70S and C88S mutant; basic; 40 waters 1bfg 1.6 monomer [144?]; C69S and C87S mutant; basic; 99 waters 2bfh 2.5 monomer [128]; wt; 63 waters 1fga 2.2 monomer [146]; expressed in E. coli; 2 SEOs, 2 selenates and 65 waters 2fgf 1.77 monomer [146]; expressed in E. coli; 3 sulfates and 67 waters 4fgf 1.6 monomer [146]; supersedes 3fgf; expressed in S. cerevisiae; C69 and C92 have bonded SEO; 1 sulfate and 70 waters Fibronectin (Homo sapiens) (1ttg: 1ttg) {Greek anti beta} 1ttf NMR fragment - 36 models given [94]; tenth type III module 1ttg NMR fragment [94]; tenth type III module; minimized average structure Fibrinopeptide A (Homo sapiens) (1fph.I: 5hir) {alpha} DUP1fph 2.5 fragment + thrombin + hirudin fragment - 4 chains given [12, 36, 259, 12]; 1 methylene and 168 waters; 4 SSs FIS Protein - Factor for Inversion Stimulation (Escherichia coli) (1fia.A: 1fia.A) {up down anti alpha} 1fia 2.0 dimer (a2) - 2 chains given [98]; N-terminus poorly defined - residues omitted; 82 waters 3fis 2.3 dimer (a2) - 2 chains given [98]; 29 waters 4fis 2.3 dimer (a2) - 2 chains given [98]; R89C mutant; 32 waters 12 KDa FK-506 Binding Protein (Saccharomyces cerevisiae) (1yat: 1fkf) {open face anti beta} 1yat 2.5 monomer [113]; 1 FK-506 and 41 waters FK-506 Binding Protein (Homo sapiens) (1fkf: 1fkf) {open face anti beta} 1fkb 1.7 monomer [107]; recombinant form; 1 rapamycin and 133 waters 1fkd 1.72 monomer [107]; 1 18-hydroxyascomycin antagonist and 64 waters 2fke 1.72 monomer [107]; 1 FK-506 and 71 waters 1fkf 1.7 monomer [107]; 1 FK-506 immunosuppressant and 79 waters 1fkg 2.0 monomer [107]; 1 (1R)-1,3-diphenyl-1-propyl (2S)-1-(3,3-dimethyl- 1,2-dioxopentyl)-2-piperidinecarboxylate and 87 waters 1fkh 1.95 monomer [107]; 1 (1R)-1-cyclohexyl-3-phenyl-1-propyl (2S)-1-(3,3- dimethyl-1,2-dioxopentyl)-2-piperidinecarboxylate and 117 waters 1fki 2.2 monomer - 2 chains given [107]; 2 (21S)-1-aza-4,4-dimethyl-6,19- dioxa-2,3,7,20-tetraoxobicyclo[19.4.0]pentacosanes and 111 waters 1fkr NMR monomer - 20 models given [107]; recombinant form; multiple models confuse some display programs 1fks NMR monomer [107]; minimized average structure, excluding electro- static interactions; recombinant form 1fkt NMR monomer [107]; minimized average structure, including electro- static interactions; recombinant form Flavocytochrome B2 (Saccharomyces cerevisiae) (1fcb.A.1: 1fcb.A.1 [3b5c]) (1fcb.A.2: 1fcb.A.2 [1gox]) {domain 1: 1-99: cytb} {domain 2: 100-511: a/b singly wound para beta} [barrel] 1fcb 2.4 tetramer (a4) - 2 chains given [511]; 1 HEM with Fe++, 2 FMNs, 1 pyruvic acid, and 283 waters Flavodoxin (Anabaena 7120) (1flv: 1ofv [2fx2] [2fcr] [4fxn]) {a/b doubly wound para beta} [nbd+] 1flv 2.0 monomer? [168]; 1 FMN and 104 waters Flavodoxin (Anacystis nidulans) (1ofv: 1ofv [2fx2] [2fcr] [4fxn]) {a/b doubly wound para beta} [nbd+] 1ofv 1.7 monomer? [169]; oxidized; 1 FMN and 89 waters Flavodoxin (Chondrus crispus) (2fcr: 2fcr [1ofv] [2fx2] [4fxn]) {a/b doubly wound para beta} [nbd+] 2fcr 1.8 monomer [173]; oxidized; 1 FMN and 110 waters Flavodoxin (Clostridium MP) (4fxn: 4fxn [2fx2] [1ofv] [2fcr]) {a/b doubly wound para beta} [nbd] 3fxn 1.9 monomer [138]; oxidized form; supersedes 1fxn; 1 FMN 4fxn 1.8 monomer [138]; semiquinone form; 1 FMN Flavodoxin (Desulfovibrio vulgaris) (2fx2: 2fx2 [1ofv] [2fcr] [4fxn]) {a/b doubly wound para beta} [nbd] 1fx1 2.0 monomer [148]; 1 FMN 2fx2 1.9 monomer [147]; 4 residues differ from 1fx1; 1 FMN and 130 waters 3fx2 1.9 monomer [147]; seq as 2fx2; low temp (-150C); oxidized; 1 FMN and 253 waters 4fx2 1.9 monomer [147]; seq as 2fx2; low temp (-150C); reduced; 1 FMN and 226 waters 5fx2 1.9 monomer [147]; seq as 2fx2; low temp (-150C); fully reduced (hydroquinone); 1 FMN and 244 waters Foot and Mouth Disease Virus (Hampster virus) (1bbt.1: 1bbt.1) {Greek anti beta} (1bbt.2: 1bbt.2 [1tme.2] [2plv.2]) {Greek anti beta} (1bbt.3: 1bbt.3 [1tme.3] [4rhv.3] [2plv.3]) {Greek anti beta} (1bbt.4: 1bbt.4) {alpha + coil} 1bbt 2.6 240mer (60abcd) - 4 chains given [213, 218, 220, 85] 1fod 2.6 240mer (60abcd) - 4 chains given [213, 218, 220, 85] Fructose-1,6-Bisphosphatase (Sus scrofa) (5fbp.A: 5fbp.A) {domain 1: 5-200: open face anti beta} {domain 2: 201-338: a/b doubly wound anti beta} 1fbc 2.6 tetramer (a4) - 2 chains given [335]; 2 2,5-anhydroglucitol- 1,6-biphosphates, 2 Mg++s, and 97 waters 1fbd 2.9 tetramer (a4) - 2 chains given [335]; 2 2,5-anhydroglucitol- 1,6-biphosphates and 4 Mn++s 1fbe 3.0 tetramer (a4) - 2 chains given [335]; 2 2,5-anhydroglucitol- 1,6-biphosphates and 4 Zn++s 1fbf 2.7 tetramer (a4) - 2 chains given [335]; 2 2,5-anhydromannitol- 1,6-biphosphates, 2 Mg++s, and 44 waters 1fbg 3.0 tetramer (a4) - 2 chains given [335]; 2 2,5-anhydromannitol- 1,6-biphosphates and 2 Mn++s 1fbh 2.5 tetramer (a4) - 2 chains given [329, 330]; 2 FBPs and 110 waters 1fbp 2.5 tetramer (a4) - 2 chains given [335]; 2 F6Ps, 2 AMPs, and 2 Mgs 2fbp 2.8 tetramer (a4) - 2 chains given [335] 3fbp 2.8 tetramer (a4) - 2 chains given [335]; 2 F6Ps 4fbp 2.5 tetramer (a4) - 4 chains given [335]; 4 AMPs and 348 waters 5fbp 2.1 tetramer (a4) - 2 chains given [335]; 3 F6Ps and 308 waters 1fpb 2.6 tetramer (a4) - 2 chains given [335]; 3 FDPs Fructose-1,6-Bisphosphate Aldolase (Drosophila melanogaster, strain sevelen) (1fba.A: 1fba.A) {a/b singly wound para beta} [barrel+] 1fba 1.9 tetramer (a4) - 4 chains given [361]; 1816 waters D-Galactose/D-Glucose Binding Protein (Escherichia coli B}R) (2gbp: 1gca [1dri]) {domain 1: 1-110+258-293: a/b doubly wound para beta} {domain 2: 111-257+294-309: a/b doubly wound para beta} [binding] 2gbp 1.9 monomer [309]; 1 beta-D-glucose, 1 Ca++, and 214 waters Galactose Binding Protein (Salmonella typhimurium, strain lt2) (3gbp: 1gca [1dri]) {domain 1: a/b doubly wound para beta} {domain 2: a/b doubly wound para beta} [binding+] 3gbp 2.4 monomer [307]; supersedes 1gbp; 1 GLC, 1 Ca++, and 318 waters Galactose Oxidase (Dactylium dendroides) (1gof: 1gof) {domain 1: up down anti beta} {domain 2: 7 X 4 anti beta wheel} {domain 3: up down anti beta} 1gof 1.7 monomer? [639]; pH 4.5; 1 Cu++, 1 acetate, 1 Na+, and 316 waters; 2 SSs 1gog 1.9 monomer? [639]; pH 7.0; 1 Cu++, 1 Na+, and 310 waters; 2 SSs 1goh 2.2 monomer? [639]; apo; 1 Na+ and 310 waters; 2 SSs Gamma Delta Resolvase (Escherichia coli) (1rsl.A: 1rsl.A) {a/b doubly wound para beta} {open face anti beta + alpha} 1rsl 2.3 CA monomer? - 3 chains given [140]; catalytic domain only GCN4 Leucine Zipper (Saccharomyces cerevisiae) (2zta.A: 2zta.A) {alpha} 1ysa 2.9 dimer + dsDNA (ab + d2) - 4 chains given [57, 57, 20]; 17 waters 1zta NMR dimer (a2) - 20 models of 1 chain given [35] 2zta 1.8 dimer (a2) - 2 chains given [34]; 52 waters Gene 5 DNA Binding Protein (Filamentous bacteriophage FD, M13, and F1) (1bgh: 1bgh) {misc anti beta} [gn5] 1bgh 1.8 dimer (a2) - 1 chain given [85]; 35 waters 2gn5 2.3 dimer (a2) - 1 chain given [87]; 12 waters Glucagon (Sus scrofa) (1gcn: 1gcn) {alpha} 1gcn 3.0 trimer in crystal (a3) - 1 chain given [29]; monomer in solution; high temperature factors; presumed to be in crystalline config- uration on the receptor Glucoamylase (Aspergillus awamori, var. X100) (1gly: 1gly) {anti alpha/alpha barrel : a/a doubly wound para alpha} 1dog 2.4 monomer? [470]; 1 NAG(A)-NAG(B)-GLC(C)-GLC(D)-GLC(G), 1 NAG(A)- NAG(B)-GLC(C)=GLC(D)-GLC(E)-GLC(F)-GLC(G)-GLC(H), 10 GLCs, 2 1-deoxynojirimycin, and 605 waters; 3 SSs 1gly 2.2 monomer? [470]; 2 N-glycosyl chains and 11 GLCs; 3 SSs Glucocorticoid Receptor (Rattus norvegicus) (1glu.A: 1glu.A [1hra]) {anti alpha + anti beta} 1glu 2.9 dimer + dsDNA (a2 + d2) - 4 chains given [81, 19]; fragment of protein (440 - 525); 4 Zn++s and 41 waters Glucose/Galactose Binding Protein (Salmonella typhimurium, strain LT2) (1gca: 1gca [1dri]) {domain 1: a/b doubly wound para beta} {domain 2: a/b doubly wound para beta} [binding+] 1gca 1.7 monomer? [309]; 1 GAL, 1 Ca++, and 153 waters Glucose Oxidase (Aspergillus niger) (1gal: 1gal) {domain 1: open face anti beta} {domain 2: a/b doubly wound para beta var} 1gal 2.3 monomer? [583]; 1 FAD, 6 NAGs, 3 MANs, and 152 waters; 1 SS Glucose Permease (Bacillus subtilis) (1gpr: 1gpr [1f3g]) {domain 1: Greek anti beta} {domain 2: Greek anti beta} 1gpr 1.9 monomer [162]; domain IIA; 100 waters D-Glucose 6-Phosphate Isomerase (Sus scrofa) (1pgi: ???) {domain 1: a/b doubly wound para beta} {domain 2: a/b misc beta} 1pgi 3.5 CA dimer (a2) - 1 chain given [514]; all residues UNK Glutamine Synthase (Salmonella typhimurium) (2gls.A: 2gls.A) {domain 1: 1-100: Greek anti beta} {domain 2: 101-468: open face anti beta + anti alpha} [gls] 2gls 3.5 dodecamer (a12) - 12 chains given [469]; 24 Mn++s and 36 waters Glutaminyl-tRNA Synthetase (Escherichia coli) (1gsg.P: 1gsg.P) {domain 1: a/b misc anti beta} {domain 2: a/b open face para beta} {domain 3: misc anti beta} {domain 4: misc anti beta} 1gsg 2.8 CA monomer + substrate tRNA (a + s) - 2 chains given [553, 75] Glutaredoxin (Bacteriophage T4) (1aaz.A: 1aaz.A) {a/b doubly wound para + anti beta} 1aaz 2.0 monomer? - 2 chains given [87]; 2 Cds and 222 waters; 2 SSs 1aba 1.45 monomer [87]; V15G and Y16P mutant; 1 N-(ethylsulfite)-morpholine and 140 waters; 1 SS Glutaredoxin (Escherichia coli, strain n4830/PAHOB1) (1ego: 1ego) {a/b doubly wound mixed beta} 1ego NMR monomer - 20 models given [85]; oxidized; multiple models confuse some display programs; 1 SS 1egr NMR monomer - 20 models given [85]; reduced; multiple models confuse some display programs 1grx NMR monomer - 20 models given [85]; C14S mutant; 1 glutathione; multiple models confuse some display programs Glutathione Peroxidase (Bos taurus) (1gp1.A: 1gp1.A) {a/b doubly wound para beta} [gp1] 1gp1 2.0 tetramer (a4) - 2 chains given [198]; 2 seleninic acids and 185 waters; difficult to make tetramer which looks correct Glutathione Reductase (Homo sapiens) (3grs: 3grs [1npx] [1lvl] [3lad.A] [2tpr.A]) {domain 1: a/b doubly wound para beta var} {domain 2: a/b doubly wound para beta var} {domain 3: a/b doubly wound anti beta} [fad_nadh] 1gra 2.0 dimer (a2) - 1 chain given [478]; oxidized; 1 FAD, 1 NADPH, 2 glutathiones, and 530 waters; 1 SS 1grb 1.85 dimer (a2) - 1 chain given [478]; oxidized; 1 FAD, 1 NAD, 1 phos- phate, 1 NADPH, and 527 waters 1gre 2.0 dimer (a2) - 1 chain given [478]; 1 FAD, 1 phosphate, 2 gluta- thiones, and 529 waters 1grf 2.0 dimer (a2) - 1 chain given [478]; 1 FAD, 1 phosphate, 1 carbox- amidomethyl, and 531 waters 1grg 2.0 dimer (a2) - 1 chain given [478]; 1 FAD, 1 phosphate, 1 chloro- ethylcarbamoyl, and 520 waters 1grh 3.0 dimer (a2) - 1 chain given [478]; 1 hydroxyethyl; coordinates for only Cys 58 and HETATM -- to be substituted into 1grg 3grs 1.54 dimer (a2) - 1 chain given [478]; oxidized; supersedes 2grs; 1 FAD, 1 phosphate, and 523 waters; 1 SS 4gr1 2.4 dimer (a2) - 1 chain given [478]; oxidized; inhibitor, retro- GSSG; 1 FAD, 1 phosphate, and 514 waters; 1 SS Glutathione S-Transferase A1-1 (Homo sapiens) (1guh.A: 1guh.A [2gst.A] [1gsr.A]) {domain 1: a/b doubly wound para beta} {domain 2: Greek anti alpha} 1guh 2.6 dimer (a2) - 2 chains given [221]; 2 s-benzyl-glutathiones Glutathione S-Transferase, Class MU, GSTM2-2 (Homo sapiens) (1hna: 2gst.A [1guh.A] [1gsr.A]) {domain 1: 1-84+191-217: up down anti alpha} {domain 2: 191-217: a/b doubly wound misc beta} 1hna 1.85 dimer (a2) - 1 chain given [217]; form A; W214F mutant; 1 gluta- thione S-(2,4 dinitrobenzene) and 108 waters 1hnb 3.5 dimer (a2) - 2 chains given [217]; form B; W214F mutant; 2 gluta- thione S-(2,4 dinitrobenzene)s 1hnc 3.0 dimer (a2) - 4 chains given [217]; form C; W214F mutant; 4 gluta- thione S-(2,4 dinitrobenzene)s Glutathione S-Transferase, Class MU (Rattus rattus) (2gst.A: 2gst.A [1gsr.A] [1guh.A]) {domain 1: a/b doubly wound para beta} {domain 2: Greek anti alpha} 1gsb 2.5 CA dimer? (a2) - 4 chains given [217]; isoenzyme 3-3; form B of crystal 1gsc 2.5 CA dimer? (a2) - 4 chains given [217]; isoenzyme 3-3; form C of crystal 1gst 2.2 dimer? (a2) - 2 chains given [217]; isoenzyme 3-3; 2 glutathiones and 474 waters 2gst 1.8 dimer? (a2) - 2 chains given [217]; isoenzyme 3-3; 2 (9S,10S)-9- (S-glutathioyl)-10-hydroxy-9,10-dihydrophenanthrenes, 2 sulfates, and 470 waters 3gst 1.9 dimer? (a2) - 2 chains given [217]; isoenzyme 3-3; 2 (9R,10R)-9- (S-glutathioyl)-10-hydroxy-9,10-dihydrophenanthrenes, 7 sulfates, and 437 waters 4gst 1.9 dimer? (a2) - 2 chains given [217]; isoenzyme 3-3; 2 1-(S- (glutathionyl)-2,4,6-trinitrocyclohexadienates, 6 sulfates, and 360 waters 5gst 2.0 dimer? (a2) - 2 chains given [217]; isoenzyme 3-3; 2 1-(S- (glutathionyl)-2,4-dinitrobenzenes, 1 sulfate, and 332 waters Glutathione S-Transferase, Class PI (Homo sapiens) (1gss.A: 1gsr.A [2gst.A] [1guh.A]) {domain 1: a/b doubly wound para beta} {domain 2: Greek anti alpha} 1gss 2.8 dimer? (a2) + inhibitor - 4 chains given [209, 3]; 2 S-hexyl- cystines and 205 waters Glutathione S-Transferase, Class PI (Sus scrofa) (1gsr.A: 1gsr.A [2gst.A] [1guh.A]) {domain 1: a/b doubly wound para beta} {domain 2: Greek anti alpha} 1gsr 2.3 dimer? (a2) - 2 chains given [207]; 2 glutathione sulfates Glutathione Synthase (Escherichia coli B) (1glt: 1glt) {domain 1: a/b doubly wound para beta} {domain 2: anti beta + alpha} {domain 3: anti beta + alpha} 1glt 2.0 monomer? [316]; 106 waters 1glv 2.7 monomer? [303]; loopless mutant (DEL226-241; INS(GGG)); 18 waters D-Glyceraldehyde-3-Phosphate Dehydrogenase (Bacillus stearothermophilus) (1gd1.O: 1gd1.O) {domain 1: 0-148+313-333: open face anti beta} {domain 2: 149-312: a/b doubly wound beta var} [nbd] 1gd1 1.8 tetramer (a4) - 4 chains given [334]; holo; 4 NADs, 8 sulfates, and 668 waters 2gd1 2.5 tetramer (a4) - 4 chains given [334]; apo; 8 sulfates and 504 waters D-Glyceraldehyde-3-Phosphate Dehydrogenase (Homarus americanus) (4gpd.1: 1gd1.O) {domain 1: open face anti beta} {domain 2: a/b doubly wound beta var} [nbd] 1gpd 2.9 tetramer (a4) - 2 chains given [334]; 2 NADs and 4 phosphates 4gpd 2.8 tetramer (a4) - 4 chains given [333]; apo; supersedes 2gpd; 122 waters D-Glyceraldehyde-3-Phosphate Dehydrogenase (Homo sapiens) (3gpd.G: 1gd1.O) {domain 1: open face anti beta} {domain 2: a/b doubly wound beta var} [nbd] 3gpd 3.5 tetramer (a4) - 2 chains given [334]; 2 NADs, 2 substrate phos- phates, 2 inorganic phosphates D-Glyceraldehyde-3-Phosphate Dehydrogenase (Trypanosoma brucei brucei) (1gga.O: 1gd1.O) {domain 1: open face anti beta} {domain 2: a/b doubly wound beta var} [nbd?] 1gga 3.2 tetramer (a4) - 6 chains given [358]; holo; use chains O, P, Q, and R for complete tetramer; 12 sulfates and 6 NADs D-Glycerate Dehydrogenase (Hyphomicrobium methylovorum) (1gdh.A: 1gdh.A) {domain 1: a/b doubly wound para beta} {domain 2: a/b doubly wound para beta} 1gdh 2.4 dimer (a2) - 2 chains given [320]; 2 sulfates and 197 waters Glycerol Kinase (Escherichia coli) (1gla.G: 1gla.G) {domain 1: multiple anti beta + alpha} {domain 2: multiple anti beta + alpha} 1gla 2.6 tetramer + factor III (a4 + 4b) - 2 chains given [501, 168]; 1 glycerol 1glb 2.6 tetramer + factor III (a4 + 4b) - 2 chains given [501, 168]; 1 glycerol and 1 ADP Glycogen Phosphorylase (Oryctolagus cuniculus) (1gpb: 1gpb) {domain 1: a/b doubly wound para beta + anti beta + misc alpha} {domain 2: a/b doubly wound para beta + anti beta + misc alpha} 1abb 2.8 tetramer (a4) - 4 chains given [828]; 4 pyridoxal diphosphates, 4 sulfates, and 4 inosine monophosphates 1gpa 2.9 tetramer (a4) - 4 chains given [842]; A: R state; 4 PLPs, 4 phos- phoryl groups bonded to S14, and 8 sulfates 1gpb 1.9 tetramer (a4) - 1 chain given [842]; B: T state; 1 PLP and 691 waters 2gpb 2.3 tetramer (a4) - 1 chain given [842]; B: T state; 1 PLP, 1 GLC, and 575 waters 3gpb 2.3 tetramer (a4) - 1 chain given [842]; B: T state; 1 PLP, 2 alpha- D-glucose-1-phosphates and 604 waters 4gpb 2.3 tetramer (a4) - 1 chain given [842]; B: T state; 1 PLP, 2 2- fluoro-2-deoxy-alpha-D-glucose-1-phosphates and 604 waters 5gpb 2.3 tetramer (a4) - 1 chain given [842]; B: T state; 1 PLP, 2 alpha- D- glucose-1-methylene-phosphates, 5 GLCs (from maltohexaose), and 595 waters 6gpb 2.86 tetramer (a4) - 1 chain given [842]; B: T state; 1 PLP, 1 heptu- lose 2-phosphate, 5 GLCs, 2 AMPs, and 608 waters 7gpb 2.9 tetramer (a4) - 4 chains given [842]; B: R state; 4 PLPs, 7 sul- fates, and 4 AMPs 8gpb 2.2 tetramer (a4) - 1 chain given [842]; B: T state; 1 PLP, 2 AMPs, and 640 waters 9gpb 2.9 tetramer (a4) - 4 chains given [842]; B: R state; 4 PLPs and 12 sulfates 1gpy 2.4 tetramer (a4) - 1 chain given [842]; B: T state; 1 alpha-D- glucose-6-phosphate, 1 PLP, and 673 waters 1pyg 2.87 tetramer (a4) - 4 chains given [842]; B; 4 AMPs and 4 PLPs Glycolate Oxidase (Spinacia oleracea) (1gox: 1gox [1fcb.A.2]) {a/b singly wound para beta} [barrel] 1gox 2.0 octamer (a8) or tetramer (a4) (in equilibrium) - 1 chain given [369]; 1 FMN and 298 waters Gramicidin A (Bacillus brevis) (1gma.A: 1gma.A) {anti beta double helix} 1gma 0.86 dimer (a2) - 2 chains given [17]; several amino acids are in D config; 2 ethanolamines, 14 ethanols, and 2 waters; membrane protein 1grm NMR dimer (a2) - 5 models of 2 chains given [17]; several amino acids are in D config; 2 ethanolamines; membrane protein Granulocyte Colony Stimulating Factor (Bos taurus) (1bgc: 1bgc) {up down anti alpha} 1bgc 1.7 monomer? [174]; 97 waters; 2 SSs Granulocyte Colony Stimulating Factor (Canis familiaris) (1bgd: 1bgc) {up down anti alpha} 1bgd 2.3 monomer? [175]; form I; 58 waters; 2 SSs 1bge 2.2 monomer? - 2 chains given [175]; form II; 133 waters; 4 SSs Granulocyte Colony Stimulating Factor (Homo sapiens) (1rhg.A: 1bgc) {up down anti alpha} 1rhg 2.2 monomer? - 3 chains given [174]; 6 SSs Granulocyte-Macrophage Colony-Stimulating Factor (Escherichia coli and Homo sapiens) (1gmf.A: 1gmf.A) {up down anti alpha + anti beta} 1csg 2.7 monomer? - 2 chains given [127]; 4 SSs 1gmf 2.4 monomer - 2 chains given [127]; 4 SSs Human Factor IX (Homo sapiens) (1ixa: 1apo) {SS rich anti beta} 1ixa NMR fragment [38]; minimized average structure; 3 SSs Human Growth Hormone (Homo sapiens) (1huw: 1huw) {up down anti alpha} 2hhr 2.8 CA monomer + receptor domain (a + 2b) - 3 chains given [190, 203] 1huw 2.0 monomer [166]; F10A, M14W, H18D, H21N, K41I, Y42H, L45W, Q46W, F54P, R64K, R167N, D171S, E174S, F176Y, I179T mutant; 77 waters; 2 SSs Human Growth Hormone Receptor (Homo sapiens) (2hhr.B: 2hhr.B) {domain 1: 32-128: Greek anti beta} {domain 2: 129-236: Greek anti beta} DUP2hhr 2.8 CA 2 monomers + ligand (2b + a) - 3 chains given [203, 190] Guanylate Kinase (Saccharomyces cerevisiae) (1gky: 1gky) {a/b doubly wound para beta} 1gky 2.0 monomer [186]; 1 guanosine 5 monophosphate, 1 sulfate, and 173 waters Haloalkane Dehalogenase (Xanthobacter autotrophicus, strain GJ10) (2had: 2had) {domain 1: a/b doubly wound para beta} {domain 2: misc anti alpha} 2eda 2.19 monomer? [310]; 1 iodide and 214 waters 1edb 2.01 monomer? [310]; pH 6.2; 1 Cl- and 191 waters 2edc 2.3 monomer? [310]; 1 I- and 125 waters 1edd 2.10 monomer? [310]; pH 8; 1 Cl- and 172 waters 1ede 1.9 monomer? [310]; pH 8.2; 204 waters 2had 1.9 monomer? [310]; pH 6.2; 258 waters Hannuka Factor (Homo sapiens) (1hf1: 1hf1 [2cga.A] [3est] [1tgn] [2cp1] [1ppb.H] [3rp2.A] [1ton] [1hne.E] [1sgt]) {domain 1: Greek anti beta} {domain 2: Greek anti beta} [s_prot+] 1hf1 --- monomer? - 1 chain [234]; model Heat-Labile Enterotoxin (Escherichia coli) (1lts.A: 1lts.A) {alpha} (1lts.C: 1lts.C) {a/b open face anti beta} (1lts.D: 1lts.D) {domain 1: a/b open face anti beta} {domain 2: a/b open face anti beta} 1lta 2.2 hexamer (a, cleaved + b5) - 7 chains given [188, 45, 103]; 5 D- galactoses and 295 waters; 6 SSs 1ltb 2.2 hexamer (a, cleaved + b5) - 7 chains given [188, 45, 103]; par- tially activated by trypsin cleavage; 197 waters; 6 SSs 1lts 1.95 hexamer (a, cleaved + b5) - 7 chains given [185, 41, 103]; 293 waters; 6 SSs 1ltt 2.3 hexamer (a, cleaved + b5) - 7 chains given [185, 41, 103]; 5 lactoses, 5 GLCs, and 334 waters; 6 SSs Heat Shock Cognate Protein (Bos taurus) (1atr: 1atr) {a/b multiple anti beta + alpha} 1atr 2.34 monomer [386]; N-terminal fragment; T204V mutant; 1 ADP, 1 Mg++, 1 phosphate, and 116 waters 1ats 2.43 monomer [386]; N-terminal fragment; T204E mutant; 1 ADP, 1 Mg++, 1 phosphate, and 118 waters 1hsc 2.2 CA monomer [385]; N-terminal fragment Hemagglutinin (Influenza virus, 1968 X.31 strain) bromelain digested (missing hydrophobic anchor) (1hgf.A: 1hgf.A) [hmg-1] (1hgf.B: 1hgf.B) [hmg-2] {domain 1: open face anti beta + alpha} {domain 2: multiple anti beta} {domain 3: up down anti alpha} {domain 4: multiple anti beta + alpha} {domain 5: Greek anti beta} 1hgd 2.7 trimer of dimers (3[ab]) - 6 chains given [328, 175]; HA1:G135R mutant; 18 NAGs, 3 MANs, and 72 waters; 18 SSs 1hge 2.6 trimer of dimers (3[ab]) - 6 chains given [328, 175]; HA1:G135R mutant; 1 alpha-2-O-methyl-5-N-acetyl-neuraminic acid, 18 NAGs, 3 MANs, and 72 waters; 18 SSs 1hgf 2.6 trimer of dimers (3[ab]) - 6 chains given [328, 175]; bromelain digested; 18 NAGs and 3 MANs; 18 SSs 1hgg 2.9 trimer of dimers (3[ab]) - 6 chains given [328, 175]; bromelain digested; 18 NAGs, 3 MANs, 6 5-N-acetyl-alpha-D-neuraminic acids, 6 GALs, 6 GLCs, and 72 waters; 18 SSs 1hgh 2.7 trimer of dimers (3[ab]) - 6 chains given [328, 175]; 6 alpha- 2-O-methyl-5-N-acetyl-alpha-D-neuraminic acids, 18 NAGs, 3 alpha- D- mannoses and 72 waters; 18 SSs 1hgi 2.7 trimer of dimers (3[ab]) - 6 chains given [328, 175]; 3 alpha- 2-O-methyl-5-N-acetyl-alpha-D-neuraminic acids, 18 NAGs, 3 alpha- D-mannoses, and 72 waters; 18 SSs 1hgj 2.7 trimer of dimers (3[ab]) - 6 chains given [328, 175]; 3 9-amino- 9-deoxy-alpha-2-O-methyl-5-N-acetyl-neuraminic acids, 18 NAGs, 3 MANs, and 72 waters; 18 SSs DUP1him 2.9 HA1 fragment + antibody dimer (a + LH) - 6 chains given [8, 217, 220]; 2 terminal amides DUP1hin 3.1 HA1 fragment + antibody dimer (a + LH) - 3 chains given [8, 217, 220]; 22 waters 2hmg 3.0 trimer of dimers (3[ab]) - 6 chains given [328, 175]; HA1:G146D mutant; supersedes 1hmg; 18 NAGs, 3 MANs, and 33 waters; 18 SSs 3hmg 2.9 trimer of dimers (3[ab]) - 6 chains given [328, 175]; L226Q mutant; 18 NAGs, 3 MANs, and 33 waters; 18 SSs 4hmg 3.0 trimer of dimers (3[ab]) - 6 chains given [328, 175]; L226Q mutant; 18 NAGs, 3 MANs, 3 sialic acids, and 33 waters; 18 SSs 5hmg 3.2 trimer of dimers (3[ab]) - 6 chains given [328, 175]; HA2:D112G mutant; 18 NAGs, 3 MANs, 3 sialic acids, and 33 waters; 18 SSs DUP1ifh 2.8 HA1 fragment + antibody dimer (a + LH) - 3 chains given [8, 218, 220]; 1 water; 4 SSs Hemerythrin (Siphonosoma species) (1hr3.A: ???) {up down anti alpha} [hmr?] 1hr3 5.5 CA trimer (a3) - 3 chains given [118]; all residues UNK; 3 mono- azido-mu-oxo-diirons Hemerythrin (Themiste dyscritum) (2hmq.A: 2hmq.A [2mhr]) {up down anti alpha} [hmr] 1hmd 2.0 octamer (a8) - 4 chains given [113]; two chains each from two different octamers; deoxy; S64 is acetylated; 4 mu-oxo-diirons and 293 waters 1hmo 2.0 octamer (a8) - 4 chains given [113]; two chains each from two different octamers; oxy; S64 is acetylated; 4 dioxygens, 4 mu- oxo-diirons and 293 waters 2hmq 1.66 octamer (a8) - 4 chains given [113]; supersedes 1hmq; two chains each from two different octamers; A64 acetylated; met; residue 21 modeled both as V and I; 4 mu-oxo-diirons, 4 acetato groups, and 293 waters 2hmz 1.66 octamer (a8) - 4 chains given [113]; supersedes 1hmz; two chains each from two different octamers; A64 acetylated; azidomet; residue 21 modeled both as V and I; 4 monoazido-mu-oxo-diirons, 4 acetato groups and 282 waters Hemerythrin B (Phascolopsis gouldii) (1hrb: 2hmq.A [2mhr]) {up down anti alpha} 1hrb 5.5 CA monomer [113]; 2 Fe+++s Hemocyanin (Limulus polyphemus) (1lla: 1lla [1hcy]) {domain 1: 2-119, 166-192, 513-541: up down anti alpha + crossed alpha} {domain 2: 193-377: up down anti alpha + anti beta} {domain 3: 378-404, 442-512, 542-628: Greek anti beta} {domain 4: 120-165, 405-441: anti beta + alpha} 1lla 2.2 monomer? [628]; subunit type II; 2 Cu+s, 1 Na+, 1 Cl-, and 332 waters; 2 SSs Hemocyanin (Panuliris interruptus) (1hcy: 1hcy [1lla]) {domain 1: up down anti alpha + crossed alpha} {domain 2: up down anti alpha + anti beta} {domain 3: Greek anti beta} {domain 4: anti beta + alpha} 1hc1 3.2 hexamer (a6) - 1 chain given [657]; subunit 1; deoxygenated; 2 Cu+s and 186 waters; full hexamer can be generated by combining 1hc1-1hc6; 3 SSs 1hc2 3.2 hexamer (a6) - 1 chain given [657]; subunit 2; deoxygenated; 2 Cu+s and 186 waters; full hexamer can be generated by combining 1hc1-1hc6; 3 SSs 1hc3 3.2 hexamer (a6) - 1 chain given [657]; subunit 3; deoxygenated; 2 Cu+s and 186 waters; full hexamer can be generated by combining 1hc1-1hc6; 3 SSs 1hc4 3.2 hexamer (a6) - 1 chain given [657]; subunit 4; deoxygenated; 2 Cu+s and 186 waters; full hexamer can be generated by combining 1hc1-1hc6; 3 SSs 1hc5 3.2 hexamer (a6) - 1 chain given [657]; subunit 5; deoxygenated; 2 Cu+s and 186 waters; full hexamer can be generated by combining 1hc1-1hc6; 3 SSs 1hc6 3.2 hexamer (a6) - 1 chain given [657]; subunit 6; deoxygenated; 2 Cu+s and 186 waters; full hexamer can be generated by combining 1hc1-1hc6; 3 SSs 1hcy 3.2 hexamer (a6) - 1 chain given [657]; deoxygenated, symmetrized; 2 NAGs, 2 Cu+s, and 186 waters; 3 SSs Hemoglobin (Equus caballus) (2mhb.A: 2hhb.A [2hhb.B] [2hbg] [1pbx.B] [3sdh.A] [1mbd] [1myt] [1mba] [2lhb]) {Greek anti alpha} [globin] (2mhb.B: 2hhb.B [2hhb.A] [2hbg] [1pbx.B] [3sdh.A] [1mbd] [1myt] [1mba] [2lhb]) {Greek anti alpha} [globin] 2dhb 2.8 tetramer (a2b2) - 2 chains given [141, 146]; deoxy; supersedes 1dhb; 2 HEMs with Fe++ and 2 waters; chain A: res 63, 65 are A, G vs. G, A in 2mhb; chain B: res 111 - 114 ALVV vs. VVVL in 2mhb 2mhb 2.0 tetramer (a2b2) - 2 chains given [141, 146]; supersedes 1mhb; aquo met; 2 HEMs with Fe+++ and 2 HOHs Hemoglobin (Glycera dibranchiata) (2hbg: 2hbg [2hhb.A] [2hhb.B] [1pbx.B] [3sdh.A] [1mbd] [1myt] [1mba] [2lhb]) {Greek anti alpha} [globin+] 1hbg 1.5 monomer [147]; 1 HEM with Fe++ and CO and 155 waters 2hbg 1.5 monomer [147]; 1 HEM with Fe++ and 146 waters Hemoglobin (Homo sapiens) (2hhb.A: 2hhb.A [2hhb.B] [2hbg] [1pbx.B] [3sdh.A] [1mbd] [1myt] [1mba] [2lhb]) {Greek anti alpha} [globin] (2hhb.B: 2hhb.B [2hhb.A] [2hbg] [1pbx.B] [3sdh.A] [1mbd] [1myt] [1mba] [2lhb]) {Greek anti alpha} [globin] 1bab 1.5 tetramer (a2b2) - 4 chains given [143, 146]; A chain: V1E + acetylated 0 Met variant (Thionville); 4 HEMs with Fe++, 2 sul- fates, and 266 waters 1bbb 1.7 tetramer (a2b2) - 4 chains given [141, 146]; A form; carbon- monoxy; 4 HEMs with Fe++, 4 COs, and 302 waters 1cmy 3.0 tetramer (a2b2) - 4 chains given [141, 146]; Ypsilanti; carbon- monoxy; 4 HEMs with Fe++ 1coh 2.9 tetramer (a2b2) - 4 chains given [141, 146]; T state; 2 HEMs with Co++, 2 HEMs with Fe++ and CO, and 200 waters 1dxt 1.8 tetramer (a2b2) - 4 chains given [141, 147]; recombinant B chain with N-terminal Met; 4 HEMs with Fe++ and 227 water 1dxu 1.8 tetramer (a2b2) - 4 chains given [141, 147]; recombinant B chain with V1M mutation; 4 HEMs with Fe++, 2 sulfates, and 235 waters 1dxv 1.8 tetramer (a2b2) - 4 chains given [141, 147]; recombinant B chain with V1A mutation; 4 HEMs with Fe++, 2 sulfates, and 232 waters 1hba 2.1 tetramer (a2b2) - 4 chains given [141, 146]; Rothschild variant, B:W37R; deoxy; 4 HEMs with Fe++, 2 Cl-s, and 201 waters 1hbb 1.9 tetramer (a2b2) - 4 chains given [141, 146]; deoxy, low salt, 100 mm Cl; 4 HEMs with Fe++ and 192 waters 1hbs 3.0 tetramer (a2b2) - 8 chains given [141, 146]; deoxy; chain 2: E6V mutant = sickle cell; 8 HEMs with Fe++ 1hco 2.7 tetramer (a2b2) - 2 chains given [141, 146]; carbonmonoxy; not energy minimized; 2 HEMs with Fe++ 2hco 2.7 tetramer (a2b2) - 2 chains given [141, 146]; carbonmonoxy; energy minimized; 2 HEMs with Fe++ 1hga 2.1 tetramer (a2b2) - 4 chains given [141, 146]; T state, deoxygen- ated; 4 HEMs with Fe++ and 89 waters 1hgb 2.1 tetramer (a2b2) - 4 chains given [141, 146]; T state, aquomet; 4 HEMs with Fe++, 4 ligand waters, and 202 waters 1hgc 2.1 tetramer (a2b2) - 4 chains given [141, 146]; T state, aquomet; 4 HEMs with Fe++, 2 ligand O2s, and 89 waters 2hhb 1.74 tetramer (a2b2) - 4 chains given [141, 146]; deoxy; supersedes 1hhb; "best estimate of coordinates"; 4 HEMs with Fe++, 2 phos- phates, and 221 waters 3hhb 1.74 tetramer (a2b2) - 2 chains given [141, 146]; deoxy; supersedes 1hhb; "symmetry averaged"; 2 HEMs with Fe++, 1 phosphate, and 54 waters 4hhb 1.74 tetramer (a2b2) - 4 chains given [141, 146]; deoxy; supersedes 1hhb; "unrestrained refinement"; 4 HEMs with Fe++, 2 phosphates, and 223 waters 1hho 2.1 tetramer (a2b2) - 2 chains given [141, 146]; A; oxy; 2 HEMs with Fe++, 1 phosphate, and 109 waters 1nih 2.6 tetramer (a2b2) - 4 chains given [141, 146]; T state; 2 alpha- chain HEMs with Ni(II), 2 beta-chain HEMs with Fe++ and CO, 1 inositol hexaphosphate, and 52 waters 1thb 1.5 tetramer (a2b2) - 4 chains given [141, 146]; T state; partially oxygenated; 4 HEMs with Fe++, 1 inositol hexaphosphate, and 314 waters Hemoglobin F (Fetal) (Homo sapiens) (1fdh.A: see 2hhb.A) (1fdh.G: 2hhb.B [2hhb.A] [2hbg] [1pbx.B] [3sdh.A] [1mbd] [1myt] [1mba] [2lhb]) {Greek anti alpha} [globin] 1fdh 2.5 tetramer (a2b2) - 2 chains given [141, 147]; deoxy; 2 HEMs with Fe Hemoglobin S (Sickle Cell) (Odocoileus virginianus) (1hds.A: 2hhb.A [2hhb.B] [2hbg] [1pbx.B] [3sdh.A] [1mbd] [1myt] [1mba] [2lhb]) {Greek anti alpha} [globin+] (1hds.B: 2hhb.B [2hhb.A] [2hbg] [1pbx.B] [3sdh.A] [1mbd] [1myt] [1mba] [2lhb]) {Greek anti alpha} [globin+] 1hds 1.98 tetramer (a2b2) - 4 chains given [141, 145]; 4 HEMs with Fe Hemoglobin (Pagothenia bernacchii) (1pbx.A: 2hhb.A [2hhb.B] [2hbg] [1pbx.B] [3sdh.A] [1mbd] [1myt] [1mba] [2lhb]) {Greek anti alpha} [globin+] (1pbx.B: 1pbx.B [2hhb.A] [2hhb.B] [2hbg] [3sdh.A] [1mbd] [1myt] [1mba] [2lhb]) {Greek anti alpha} [globin+] 1pbx 2.5 tetramer(a2b2) - 2 chains given [142, 146]; carbonmonoxy; 2 HEMs with Fe and CO and 28 waters Hemoglobin (Scapharca inaequivalvis) (3sdh.A: 3sdh.A [2hhb.A] [2hhb.B] [2hbg] [1pbx.B] [1mbd] [1myt] [1mba] [2lhb]) {Greek anti alpha} [globin+] 3sdh 1.4 dimer (a2) - 2 chains given [146]; supersedes 1sdh; carbonmonoxy; 2 HEMs with Fe++ and CO and 265 waters 4sdh 1.6 dimer (a2) - 2 chains given [146]; supersedes 2sdh; deoxy; 2 HEMs with Fe++ and 219 waters Hemoglobin (Urechis caupo) (1ith.A: 1ith.A) {Greek anti alpha} [globin+] 1ith 2.5 tetramer (a4) - 2 chains given [142]; 2 HEMs with Fe++ and 150 waters Hemoglobin III (Erythrocruorin) (Chironomous Thummi Thummi) (1ecd: 1ecd) {Greek anti alpha} [globin] 1eca 1.4 monomer [136]; aquo met; 1 HEM with Fe+++ and H2O and 94 waters 1ecd 1.4 monomer [136]; deoxy; 1 HEM with Fe++ and H2O and 94 waters 1ecn 1.4 monomer [136]; cyano met; 1 HEM with Fe+++ and CN and 94 waters 1eco 1.4 monomer [136]; carbon monoxy; 1 HEM with Fe++ and CO and 94 waters Hemoglobin V (Petromyzon marinus) (2lhb: 2lhb [2hhb.A] [2hhb.B] [2hbg] [1pbx.B] [3sdh.A] [1mbd] [1myt] [1mba]) {Greek anti alpha} [globin] 2lhb 2.0 monomer or dimer (a1 or a2) - 1 chain given [149]; cyano, met; Hs added by computer; 1 HEM with Fe+++ and CN and 215 waters Hevein (Hevea brasiliensis) (1hev: 1hev [9wga.A]) {SS rich anti beta + alpha} 1hev NMR monomer - 6 models given [43]; 4 SSs Hexokinase A (Saccharomyces cerevisiae) (1hkg: 2yhx) {domain 1: 19-57,189-282,374-431: a/b doubly wound anti beta} {domain 2: 58-188,432-457: a/b doubly wound anti beta} {domain 3: 2-18,283-373: up down anti alpha + crossed alpha} 1hkg 3.5 monomer [457]; complex with GLC; many UNK residues Hexokinase B (Saccharomyces cerevisiae) (2yhx: 2yhx) {domain 1: 19-57,189-246,372-431: a/b doubly wound anti beta} {domain 2: 58-188,432-457: a/b doubly wound anti beta} {domain 3: 2-18,247-371: up down anti alpha + crossed alpha} 2yhx 2.1 probably multimer - 1 chain given [457]; supersedes 1yhx; 1 orthotoluoylglucosamine; many residues UNK HHAI DNA (Cytosine-C5-)-Methyltransferase (Haemophilus haemolyticus) (1hmy: 1hmy) {domain 1: 1-188, 308-328: a/b doubly wound misc beta} {domain w: 189-272: misc anti beta + coil} {domain 3: 273-307: para alpha} 1hmy 2.5 monomer? [327]; 1 S-adenosylmethionine High Potential Iron Protein (HIPIP) (Chromatium vinosum, strain D) (1hip: 1hip) {metal rich anti beta + coil} [hip] 1hip 2.0 monomer [85]; 1 Fe4-S4 cluster and 144 waters High Potential Iron Protein (HIPIP) (Ectothiorhodospira halophila) (2hip.A: 2hip.A) {metal rich anti beta + coil} [hip+] 2hip 2.5 monomer - 2 chains given [72]; 2 Fe4-S4 clusters and 104 waters High Potential Iron Protein (HIPIP) (Rhodocyclus tenuis) (1isu.A: 1isu.A) {metal rich anti beta + coil} [hip+] 1isu 1.5 monomer? - 2 chains given [62]; 2 Fe4-S4 clusters and 143 waters Hirudin (Hirudo medicinalis) (5hir: 5hir) {SS rich anti beta} DUP1dwb 3.18 fragment + alpha-thrombin (f + ab) [11, 36, 259]; 1 benzamidine and 50 waters; 4 SSs DUP1dwc 3.0 fragment + alpha-thrombin (f + ab) [11, 36n 259]; 1 MD-805 and 50 waters; 4 SSs DUP1dwd 3.0 fragment + alpha-thrombin (f + ab) [11, 36, 259]; 1 N==alpha== -(2-naphthyl-sulfonyl-glycyyl)-(DL)-para-amidinophenylalanyl- piperidine and 50 waters; 4 SSs DUP1dwe 3.0 fragment + alpha-thrombin + peptide (f + ab + p) [11, 36, 259, 4]; 1 D-Phe-Pro-Arg-chloromethylketone, 1 methylene, and 55 waters; 4 SSs DUP1fph 2.5 fragment + thrombin + fibrinopeptide - 4 chains given [12, 36, 259, 12]; 1 methylene and 168 waters; 4 SSs 1hic NMR monomer - 20 models given [51]; variant 1; residues 1 - 51 only; multiple models confuse some display programs; 3 SSs 2hir NMR monomer - 32 models given [65]; wt; multiple models confuse some display programs; 3 SSs 4hir NMR monomer - 32 models given [65]; K47E mutant; multiple models confuse some display programs; 3 SSs 5hir NMR monomer [65]; energy-minimized average structure; 3 SSs 6hir NMR monomer [65]; K47E mutant; minimized average structure; 2 SSs DUP1hrt 2.8 monomer + thrombin (cleaved, LH) - 3 chains given [65, 49, 259]; variant 1; 129 waters DUP3htc 2.3 CA hirudin variant 2 + thrombin (cleaved, LH) - 3 chains given [65, 259, 36]; variant 2, K47; 7 SSs DUP4htc 2.3 hirudin variant 2 I thrombin (cleaved, LH) - 3 chains given [65, 259, 36]; hirudin: variant 2, K47; 1 NAG and 262 waters; 7 SSs Hirulog 3 (Homo sapiens?) (1abi.I: 5hir) {coil} DUP1abi 2.3 monomer + alpha-thrombin (cleaved, LH) [20, 36, 259]; 1 beta- homoarginine, 1 D-phenylalanine, and 246 waters; 4 SSs Histidine-Containing Phosphocarrier Protein (Bacillus subtilis) (2hpr: 1ptf [1poh]) {a/b open face anti beta} 1hid NMR monomer? [87]; minimized average structure 2hpr 2.0 monomer? [87]; M51V and S83C mutant; 1 O bound to Cys 83, 1 sul- fate, and 89 waters Histidine-Containing Phosphocarrier Protein (Streptococcus faecalis, Strain HPR) (1ptf: 1ptf [1poh]) {a/b open face anti beta} 1ptf 1.6 monomer [88]; 99 waters Histone H5 (Gallus gallus) (1hst.A: 1hst.A) {crossed alpha + anti beta} 1hst 2.6 monomer - 2 chains given [90]; globular domain Human Class I Histocompatibility Antigen A2/A2.1 (Homo sapiens) (3hla.A: 1hsb.A) {domain 1: 1-182: a/b open face anti beta} [hla_a2] {domain 2: 183-270: Greek anti beta} [igb] 1hla 3.5 CA monomer + beta-2-microglobulin antigen (a + b) - 2 chains given [270, 97]; A2; 3 SSs 3hla 2.6 monomer + beta-2-microglobulin antigen (a + b) - 2 chains given [270, 99]; 46 waters; A2.1; 2 additional residues at C terminus of B chain; 3 SSs Human Class I Histocompatibility Antigen A 0201 (Homo sapiens) (1hhi.A: 1hsb.A) {domain 1: 1-180: a/b open face anti beta} [hla_a2+] {domain 2: 181-275: Greek anti beta} [igb+] 1hhg 2.6 monomer + beta-2-microglobulin + HIV-1 envelop peptide - 6 chains given [275, 100, 9]; heavy chain of HLA; residues 195-207 of HIV-1 GP120; 6 SSs 1hhh 3.0 monomer + beta-2-microglobulin + hepatitis B nucleocapsid pep- tide - 3 chains given [275, 100, 10]; heavy chain of HLA; 3 SSs 1hhi 2.5 monomer + beta-2-microglobulin + influenza A protein frament - 6 chains given [275, 100, 9]; heavy chain of HLA; residues 58-66 of influenza A matrix protein M1; 6 SSs 1hhj 2.5 monomer + beta-2-microglobulin + HIV-1 reverse transcriptase peptide - 6 chains given [275, 100, 9]; heavy chain of HLA; residues 309-317 of HIV-1 reverse transcriptase; 6 SSs 1hhk 2.5 monomer + beta-2-microglobulin + HTLV-1 tax protein peptide - 6 chains given [275, 100, 9]; heavy chain of HLA; residues 11-19 of HTLV-1 tax protein; 6 SSs Human Class I Histocompatibility Antigen AW 68.1 (Homo sapiens) membrane anchor cleaved off with papain (1hsb.A: 1hsb.A) {domain 1: 1-181: a/b open face anti beta} [hla_a2+] {domain 2: 182-270: Greek anti beta} [igb+] 2hla 2.6 monomer + beta-2-microglobulin antigen (a + b) - 2 chains given [270, 99]; 10 waters; 3 SSs 1hsb 1.9 monomer + beta-2-microglobulin antigen (a + b + 2 peptides) - 4 chains given [270, 99, 3, 2]; 270 waters; 3 SSs Human Class I Histocompatibility Antigen B*2705 (Homo sapiens) (1hsa.A: 1hsb.A) {domain 1: 1-181: a/b open face anti beta} {domain 2: 182-276: Greek anti beta} 1hsa 2.1 monomer + beta-2-microglobulin antigen + peptide (a + b + c) - 6 chains given [276, 99, 9]; 440 waters; 6 SSs MHC Class I Histocompatibility Antigen H-2K(B) (Mus musculus) (1vaa.A: 1hsb.A) {Greek anti beta} 2mha 2.8 dimer (LH) + peptide - 6 chains given [270, 99, 8]; A chain: 4 fewer residues at C terminus; 2mha.B is same as 1vaa.B 1vaa 2.3 monomer + microglobulin + VSV peptide - 3 chains given [274, 99, 8]; 114 waters; 3 SSs 1vab 2.5 monomer + microglobulin + Sendai virus peptide - 3 chains given [274, 99, 9]; 91 waters; 3 SSs HIV-1 GP120 Protein (HIV I, strain MN) (1ggi.P: 1ggi.P) {coil} DUP1ggi 2.8 fragment + antibody (a + LH) - 6 chains given [16, 218, 222]; residues 311-328 of HIV-1 GP120 peptide, MN isolate HIV-1 MN Nucleocapsid Protein (HIV I, strain MN) (1aaf: 1aaf [2znf]) {metal rich coil} 1aaf NMR monomer - 20 models given [55]; 2 Zn++s 1ncp NMR monomer - 2 models with 1 domain each given [17, 18]; minimized average structure; 2 Zn++; 3 SSs HIV-1 P7 Nucleocapsid Protein (HIV I) (2znf: 2znf [1aaf]) {metal rich coil} 1hvn NMR fragment + ssDNA - 15 models given [18, 5]; 5'-ACGCC-3'; with hbond constraints to GUA base; 1 Zn++ 1hvo NMR fragment + ssDNA - 15 models given [18, 5]; 5'-ACGCC-3'; without hbond constraints to GUA base; 1 Zn++ 2znf NMR monomer - 16 models given [18]; 1 Zn; multiple models confuse some display programs HIV-1 Protease (HIV I) (5hvp.A: 5hvp.A [2mip.A]) {Greek anti beta + anti beta} [virus_prot] BRU isolate: N37S 1aaq 2.5 dimer (a2) - 2 chains given [99]; N37S variant; 1 hydroxyethylene isostere and 1 water; pre-release file OK 1hhp 2.7 dimer (a2) - 1 chain given [99]; N37S variant 1hiv 2.0 dimer + peptide (a2 + s) - 3 chains given [99, 5]; N37S variant; oxygen covalently bound to Cys 67s; 1 naphthyloxyacetyl, 1 cyclo- hexyl ala-psi (CHOH-CHOH)-val, 1 2-aminomethyl-pyridine, and 90 waters 1hos 2.3 dimer (a2) - 2 chains [99]; type I, BH10; 1 (1R)-di-(2-phenyl-1- carbobensyloxyvalyl-amino)ethyl-phosphinic acid and 27 waters 1hvp --- dimer + peptide (a2 + s) - 3 chains [99, 7]; non-experimental; N37S variant; substrate 2hvp 3.0 CA dimer (a2) - 1 chain given [99]; strain NY5 3hvp 2.8 dimer (a2) - 1 chain given [99]; 2 Cys residues replaced by ABA; K14R, R41K, L63P, and I63V variant 4hvp 2.3 dimer + inhibitor (a2 + i) - 3 chains given [99, 6]; K14R, R41K, L63P, and I63V variant; 1 N-acetyl-thr-ile-nle-nle-gln-arg-amide; 2 Cys residues per chain replaced by ABA, 2 norleucines, 1 ter- minal amide, and 70 waters 5hvp 2.0 dimer + inhibitor (a2 + i) - 3 chains given [99, 6]; 1 ace-pep- statin; Ny5 strain; 2 Cl-s and 170 waters; 7hvp 2.4 dimer + inhibitor (a2 + i) - 3 chains given [99, 9]; K14R, R41K, L63P, and I63V variant; 4 ABAs, 1 methylene, 1 methoxy, and 95 waters 8hvp 2.5 dimer + inhibitor (a2 + i) - 3 chains given [99, 7]; K14R, R41K, L63P, and I64V variant; 4 ABAs, 1 leu-psi(CHOH-CH2)-val, and 80 waters 9hvp 2.8 dimer + inhibitor (a2 + i) - 3 chains given [99, 5]; Ny5 variant; 1 (2S,4S)-2,4-diamino-1,5-diphenyl- 3-hydroxypentane, and 1 water 3phv 2.7 dimer (a2) - 1 chain given [99]; isolate HXB2; N37S variant 4phv 2.10 dimer (a2) - 1 chain given [99]; Ny5 variant; 2 N,N-bis(2R- hydroxy-1(S)-indanyl)-2,6-(R,R)-diphenylmethyl-4-hydroxy-1,7- heptandiamides and 104 waters HIV-1 Reverse Transcriptase (HIV I) (1hrh.A: 1hrh.A) {a/b doubly wound anti beta + para beta + para alpha} 1hmi 3.0 CA dimer (ab) + dsDNA - 4 chains given [556, 430, 19, 18]; C280S mutant 1hrh 2.4 monomer - 2 chains given [136]; ribonuclease H domain, represents residues 427 - 556 of full protein 1hvt 3.5 CA monomer [918]; completely unrefined; sequence UNK; many residues incomplete and/or missing HIV-2 Protease (HIV II) (2mip.A: 2mip.A [5hvp.A]) {Greek anti beta + anti beta} [virus_prot] 1ivp 2.5 dimer + inhibitor (a2 + i) - 3 chains given [99, 5]; 1 naphthyl- oxyacetyl-His-[cyclohexyl Ala-psi(CHOH-CHOH)-Val]-Ile-[2-amino- methyl-pyridine] and 41 waters 1ivq 2.6 dimer + inhibitor (a2 + i) - 3 chains given [99, 5]; K57L mutant; 1 [quinoline-2-carbonyl]-Asn-[cyclohexyl Ala-Psi(CHOH- CH2)-Val]-neopentylamine and 46 waters 2mip 2.2 dimer + inhibitor (2a2 + 4i) - 8 chains given [99, 6]; 4 ter- minal amides and 90 waters 1phv --- dimer + inhibitor (a2 + i) - 3 chains given [99, 6]; 2 statines and 1 water; non-experimental 2phv --- dimer + inhibitor (a2 + i) - 3 chains given [99, 8]; 1 renin inhibitor; non-experimental Human Enhancer Binding Protein MBP-1 (Homo sapiens) (1bbo: 1zaa.C [1znf] [1ard]) {anti beta + alpha} [finger+] 1bbo NMR monomer - 60 models given [57]; C11ABU mutant; 1 ABA and 2 Zn++s; multiple models confuse some display programs Hyaluronic Acid (synthetic & Homo sapiens) 1hya 3.0 1 chain [6]; GCU NAG GCU NAG GCU NAG; NOT PROTEIN; 3 Na+s 2hya 3.0 1 chain [8]; GCU NAG GCU NAG GCU NAG GCU NAG; NOT PROTEIN; 4 Na+s 3hya 3.0 1 chain [8]; GCU NAG GCU NAG GCU NAG GCU NAG; NOT PROTEIN; 4 Na+s and 8 waters 4hya 3.0 1 chain [6]; NAG GCU NAG GCU NAG GCU; NOT PROTEIN; 3 Ca++s and 9 waters Hybrid 1-3,1-4-Beta-D-Glucan-4-Glucanohydrolase H(A16-M) (Bacillus amylolique- faciens and Bacillus macerans) (1ayh: 1ayh) {Greek anti beta} 1ayh 2.0 monomer? [214]; 1 Ca++ and 158 waters; 1 SS 1byh 2.8 monomer? [214]; 1 butyl group, 2 GLCs, 1 Ca++, and 72 waters; 1 SS Hybrid: Chymotrypsin Inhibitor 2 and Subtilisin (Hordeum vulgare and Bacillus licheniformis) (1cis: 2ci2.I [1egl]) {para beta + alpha + coil} 1cis NMR monomer - 15 models given [66] Hydrophobic Protein (Glycine max) (1hyp: 1hyp) {small SS rich} 1hyp 1.8 monomer? [80]; 59 waters; 4 SSs p-Hydroxybenzoate Hydroxylase (Pseudomonas fluorescens) (1phh: 1phh) {domain 1: a/b doubly wound para beta} {domain 2: open face anti beta} {domain 3: misc anti alpha: [fad_nadh]} 1phh 2.3 dimer (a2) - 1 chain given [394]; 1 FAD, 1 3,4-dihydroxy-ben- zoate, and 273 waters 2phh 2.7 dimer (a2) - 1 chain given [394]; 1 adenosine-5-diphosphoribose, 1 p-hydroxybenzoate, and 57 waters Ice Nucleation Protein (Pseudomonas syringae) (1ina: 1ina) {3 parallel anti beta fingers} 1ina --- monomer? [535]; 3 fragments of protein - 46 residues; model of typical repeat 1inb --- monomer? [535]; 3 fragments of protein - 46 residues; model of protein-ice interface IgE Receptor, Low-Affinity FCERII/CD23 (Homo sapiens) (1hli: 1hli [2msb.A]) {multiple anti beta + alpha} 1hli --- monomer [113]; model; 2 SSs IgE Receptor, Low-Affinity FCERII/CD23 (Mus musculus) (1hlj: 1hli [2msb.A]) {multiple anti beta + alpha} 1hlj --- monomer [113]; model; 2 SSs Immunoglobulin Fab Fragment BV04-01 (Mus musculus) (1nbv.H: 8fab.H [8fab.L] [1ige.A] [6fab.L]) {domains 1, 2: Greek anti beta} (1nbv.L: 8fab.L [8fab.H] [1ige.A] [6fab.L]) {domains 1, 2: Greek anti beta} 1nbv 2.0 dimer (ab) - 2 chains given [219, 219]; 5 SSs Immunoglobulin Fab Fragment of Anti-Phenylarsonate Antibody 36-71 (Mus musculus) (6fab.H: 8fab.H [8fab.L] [1ige.A] [6fab.L]) {domains 1, 2: Greek anti beta} (6fab.L: 6fab.L [8fab.L] [1ige.A] [8fab.H]) {domains 1, 2: Greek anti beta} 6fab 1.9 dimer (LH) - 2 chains given [214, 209]; 70 waters; 4 SSs Immunoglobulin Fab Fragment of Monoclonal Antibody 3D6 (Homo sapiens) Anti-HIV I-GP41 (1dfb.H: 8fab.H [8fab.L] [1ige.A] [6fab.L]) {domains 1, 2: Greek anti beta} (1dfb.L: 6fab.L [8fab.H] [8fab.L] [1ige.A]) {domains 1, 2: Greek anti beta} 1dfb 2.7 dimer (LH) - 2 chains given [212, 229]; 5 SSs Immunoglobulin Fab Fragment of 8F5 Anti-HRV2 Antibody (Mus musculus) (1bbd.H: 8fab.H [8fab.L] [1ige.A] [6fab.L]) {domains 1, 2: Greek anti beta} (1bbd.L: 6fab.L [8fab.H] [8fab.L] [1ige.A]) {domains 1, 2: Greek anti beta} 1bbd 2.8 dimer (LH) - 2 chains given [220, 218]; 1 sulfate and 5 waters; 4 SSs Immunoglobulin Fab/Fv Fragment of Humanized Antibody 4D5 (engineered sequence) (1fvd.B: 8fab.H [8fab.L] [1ige.A] [6fab.L]) {domains 1, 2: Greek anti beta} (1fvd.A: 6fab.L [8fab.H] [8fab.L] [1ige.A]) {domains 1, 2: Greek anti beta} 1fvc 2.2 dimer (ab) - 4 chains given [109, 113]; variant 8; Fv fragment; 126 waters; 4 SSs 1fvd 2.4 dimer (ab) - 4 chains given [214, 223]; variant 4; Fab fragment; 199 waters; 10 SSs 1fve 2.7 dimer (ab) - 4 chains given [214, 223]; variant 7; Fab fragment; 51 waters; 10 SSs Immunoglobulin Fab Fragment of Monoclonal Antibody TE33 (Mus musculus) (1tet.H: 8fab.H [8fab.L] [1ige.A] [6fab.L]) {domains 1, 2: Greek anti beta} (1tet.L: 6fab.L [8fab.H] [8fab.L] [1ige.A]) {domains 1, 2: Greek anti beta} 1tet 2.3 dimer (ab) + peptide - 3 chains given [216, 210, 15]; 1 citrate and 151 waters; 4 SSs Immunoglobulin Fab Fragment of Monoclonal Antibody AN02 (Mus musculus) (1baf.H: 8fab.H [8fab.L] [1ige.A] [6fab.L]) {domains 1, 2: Greek anti beta} (1baf.L: 6fab.L [8fab.H] [8fab.L] [1ige.A]) {domains 1, 2: Greek anti beta} 1baf 2.9 dimer (LH) - 2 chains given [214, 217]; 1 hapten, 2,2,6,6-tetra methyl-1-oxy-4-((2,4-dinitro-5-ethyldiaminyl)phenylamino)dinitro- phenyl; 5 SSs Immunoglobulin Fab Antigen-Binding Monoclonal Antibody YST9.1 (Mus Musculus) IgG2B, Kappa (1mam.H: 8fab.H [8fab.L] [1ige.A] [6fab.L]) {domains 1, 2: Greek anti beta} (1mam.L: 6fab.L [8fab.H] [8fab.L] [1ige.A]) {domains 1, 2: Greek anti beta} 1mam 2.45 dimer (LH) - 2 chains given [214, 217]; 4 SSs Immunoglobulin Fab Fragment of Autoantibody BV04-01 (Mus musculus) (1cbv.H: 8fab.H [8fab.L] [1ige.A] [6fab.L]) {domains 1, 2: Greek anti beta} (1cdv.L: 6fab.L [8fab.H] [8fab.L] [1ige.A]) {domains 1, 2: Greek anti beta} 1cbv 2.66 dimer (LH) + ssDNA - 3 chains given [219, 219, 3]; 5 SSs Immunoglobulin Fab Fragment J539 (Mus musculus) IgA, Kappa (2fbj.H: 8fab.H [8fab.L] [1ige.A] [6fab.L]) {domains 1, 2: 1-118, 119-218: Greek anti beta} [igb] (2fbj.L: 6fab.L [8fab.H] [8fab.L] [1ige.A]) {domains 1, 2: 1-106, 107-213: Greek anti beta} [igb] 2fbj 1.95 dimer (LH) - 2 chains given [213, 220]; supersedes 1fbj; 4 NAGs, 1 FUC, 1 Zn++, and 375 waters; 5 SSs Immunoglobulin Fab Fragment MC/PC603 (Mus musculus) IgA, Kappa (1mcp.H: 8fab.H [8fab.L] [1ige.A] [6fab.L]) {domains 1, 2: Greek anti beta} [igb] (1mcp.L: 6fab.L [8fab.H] [8fab.L] [1ige.A]) {domains 1, 2: Greek anti beta} [igb] 2imm 2.00 monomer [114]; VL - variable domain of Kappa light chain; 1 acetic acid, 1 sulfate, and 121 waters 2imn 1.97 monomer [113]; VL - variable domain of Kappa light chain, with complementary determining region from MOPC167; some residues deleted; 1 acetic acid, 1 sulfate, and 120 waters 1mcp 2.7 dimer (LH) - 2 chains given [220, 222]; Fab fragment; 1 sulfate and 138 waters 2mcp 3.1 dimer (LH) - 2 chains given [220, 222]; Fab fragment; 1 phospho- choline; 5 SSs Immunoglobulin Fab Fragment (Homo sapiens) IgG1 (2ig2.H: 8fab.H [8fab.L] [1ige.A] [6fab.L]) {domain 1: 1-118: Greek anti beta} [igb] {domain 2: 119-221: Greek anti beta} [igb] {domain 3: 238-339: Greek anti beta} [igb] {domain 4: 340-443: Greek anti beta} [igb] (2fb4.L: 8fab.L [8fab.H] [1ige.A] [6fab.L]) {domain 1: 1-109: Greek anti beta} [igb] {domain 2: 110-214: Greek anti beta} [igb] 2fb4 1.9 dimer (LH) - 2 chains given [216, 229]; supersedes 1fb4; H chain is truncated from 2ig2; 105 waters; 6 SSs 1fc1 2.9 dimer (a2) - 2 chains given [224]; 2 FUCs, 2 GALs, 6 MANs, and 8 NAGs; H chain only; 6 SSs 1fc2 2.8 dimer (a2) + protein A, fragment B antigen - 2 chains given [224, 58]; half of Ig given; 1 FUC, 1 GAL, 3 MANs, 4 NAGs, and 1 sul- fate; H chain only; 2 SSs 2ig2 3.0 dimer (LH) - 2 chains given [216, 455]; supersedes 1ig2; some of sequence & conformation is taken from 1fc1; 6 SSs Immunoglobulin Fab Fragment (Homo sapiens) IgG1 (1mco.H: 8fab.H [8fab.L] [1ige.A] [6fab.L]) {domains 1, 2: Greek anti beta} (1mco.L: 8fab.L [8fab.H] [1ige.A] [6fab.L]) {domains 1, 2: Greek anti beta} 1mco 3.2 dimer (a + b) - 2 chains given [216, 428]; hinge deletion; 4 NAGs, 1 FUC, 3 MANs, 1 GAL, 1 sialic acid; 6 SSs Immunoglobulin Fab Fragment of Anti-Lysozyme Antibody D1.3 (Mus musculus) IgG1(Kappa) (1fdl.H: 8fab.H [8fab.L] [1ige.A] [6fab.L]) {domains 1, 2: Greek anti beta} (1fdl.L: 6fab.L [8fab.H] [8fab.L] [1ige.A]) {domains 1, 2: Greek anti beta} 1fdl 2.5 dimer (LH) + lysozyme antigen - 3 chains given [214, 218, 129]; 9 SSs Immunoglobulin Fab Fragment Hy/Hel-10 (Mus musculus) IgG1, Kappa (3hfm.H: 8fab.H [8fab.L] [1ige.A] [6fab.L]) {domains 1, 2: Greek anti beta} [igb] (3hfm.L: 6fab.L [8fab.H] [8fab.L] [1ige.A]) {domains 1, 2: Greek anti beta} [igb] 1hfm --- dimer (LH) - 2 chains [107, 113]; non-experimental; chain L: 2 residues differ from 2hfm and 3hfm 2hfm --- dimer + antigen (LH + g) - 3 chains [107, 113, 129]; non-ex- perimental; 4 SSs 3hfm 3.0 dimer (LH) + lysozyme antigen - 3 chains given [214, 215, 129]; 1 water; 9 SSs Immunoglobulin Fab Fragment Hy/Hel-5 (Mus musculus) IgG1 (2hfl.H: 8fab.H [8fab.L] [1ige.A] [6fab.L]) {domains 1, 2: 1-116, 117-213: Greek anti beta} [igb] (2hfl.L: 6fab.L [8fab.H] [8fab.L] [1ige.A]) {domains 1, 2: Greek anti beta} [igb] 2hfl 2.54 dimer (LH) + lysozyme antigen - 3 chains given [212, 213, 129]; 8 SSs Immunoglobulin Fab Fragment (Fab 17/9) (Mus musculus) IgG2a (1hil.B: 8fab.H [8fab.L] [1ige.A] [6fab.L]) {domains 1, 2: Greek anti beta} [igb] (1hil.A: 6fab.L [8fab.H] [8fab.L] [1ige.A]) {domains 1, 2: Greek anti beta} [igb] 1hil 2.0 dimer (LH) - 4 chains given [217, 220]; 160 waters; 8 SSs 1him 2.9 dimer + hemagglutinin peptide (LH + a) - 6 chains given [217, 220, 8]; 2 terminal amides; 8 SSs 1hin 3.1 dimer + hemagglutinin peptide (LH + a) - 3 chains given [217, 220, 8]; 22 waters; 4 SSs 1ifh 2.8 dimer (LH) + peptide - 3 chains given [218, 220, 8]; peptide from influenza hemagglutinin HA1, residues 101-107; 1 water; 4 SSs Immunoglobulin Fab Fragment 4-4-20 (Mus musculus) IgG2a, Kappa (4fab.H: 8fab.H [8fab.L] [1ige.A] [6fab.L]) {domains 1, 2: Greek anti beta} [igb] (4fab.L: 6fab.L [8fab.H] [8fab.L] [1ige.A]) {domains 1, 2: Greek anti beta} [igb] 4fab 2.7 dimer (LH) - 2 chains [219, 216]; 1 fluorescein (antigen) and 1 2-methyl-2,4-pentanediol; 5 SSs Immunoglobulin Fab Fragment 26-10 (Mus musculus) IgG2a, Kappa (1igj.A: 8fab.H [8fab.L] [1ige.A] [6fab.L]) {domain 1: 1-107: Greek anti beta} [igb] {domain 2: 108-211: Greek anti beta} [igb] (1igj.B: 6fab.L [8fab.H] [8fab.L] [1ige.A]) {domain 1: 2-112: Greek anti beta} [igb] {domain 2: 113-218: Greek anti beta} [igb] 1igi 2.7 dimer (LH) - 2 chains [219, 218]; 4 SSs 1igj 2.5 dimer (LH) - 4 chains [219, 218]; 2 digoxins; 8 SSs 1maj NMR fragment - 15 models given [113]; energy minimized structures; VL fragment; 1 SS 1mak NMR fragment - 15 models given [113]; simulated annealing structures; VL fragment; 1 SS Immunoglobulin Fab' Fragment of Monoclonal Antibody DB3 (Mus musculus) IgG1 2A, Kappa 1 (1dbb.H: 8fab.H [8fab.L] [1ige.A] [6fab.L]) {domains 1, 2: Greek anti beta} (1dbb.L: 6fab.L [8fab.H] [8fab.L] [1ige.A]) {domains 1, 2: Greek anti beta} 1dba 2.8 dimer (LH) - 2 chains given [216, 219]; 2 ethanols; 4 SSs 1dbb 2.7 dimer (LH) - 2 chains given [216, 219]; 1 progesterone; 4 SSs 1dbj 2.7 dimer (LH) - 2 chains given [216, 219]; 1 aetiocholanolone and 1 water; 4 SSs 1dbk 3.0 dimer (LH) - 2 chains given [216, 219]; 1 5-beta-androstane- 3,17-dione and 2 waters; 4 SSs 2dbl 2.9 dimer (LH) - 2 chains given [216, 219]; 1 5-alpha-pregnane-3- beta-OL-hemisuccinate; 4 SSs 1dbm 2.7 dimer (LH) - 2 chains given [216, 219]; 1 progesterone-11-alpha- OL-hemisuccinate; 4 SSs Immunoglobulin NC41 Fab Complex (Influenza virus A/Whale/Maine/1/84) (1nca.H: 8fab.H [8fab.L] [1ige.A] [6fab.L]) {domains 1, 2: Greek anti beta} (1nca.L: 6fab.L [8fab.H] [8fab.L] [1ige.A]) {domains 1, 2: Greek anti beta} DUP1nca 2.5 dimer + neuraminidase avian antigen - 3 chains given [214, 221, 389]; wt; 1 Ca++, 4 NAGs, 4 MANs, and 72 waters; 14 SSs DUP1ncb 2.5 dimer + neuraminidase avian antigen - 3 chains given [214, 221, 389]; 1 Ca++, 5 NAGs, 4 MANs, and 72 waters DUP1ncc 2.5 dimer + neuraminidase avian antigen - 3 chains given [221, 214, 389]; H:E56K, K91T, and L116V mutant; 1 Ca++, 4 NAGs, and 4 MANs DUP1ncd 2.9 dimer + neuraminidase whale antigen - 3 chains given [221, 214, 389]; 1 Ca++, 5 NAGs, 4 MANs, and 69 waters Immunoglobulin FAb' Fragment Monoclonal Antibody B72.3 (Homo sapiens/Mus musculus Chimera) (1bbj.H: 8fab.H [8fab.L] [1ige.A] [6fab.L]) {domains 1, 2: Greek anti beta} (1bbj.L: 6fab.L [8fab.H] [8fab.L] [1ige.A]) {domains 1, 2: Greek anti beta} 1bbj 3.1 dimer - 2 chains given [211, 212]; 4 SSs Immunoglobulin Fab Fragment 50.1 (Mus musculus, strain ASW) IgG2a (1ggb.H: 8fab.H [8fab.L] [1ige.A] [6fab.L]) {domains 1, 2: Greek anti beta} (1ggb.H: 6fab.L [8fab.H] [8fab.L] [1ige.A]) {domains 1, 2: Greek anti beta} 1ggb 2.8 dimer (LH) - 2 chains given [215, 215]; diff crystal from 1ggc; 4 SSs 1ggc 2.8 dimer (LH) - 2 chains given [215, 215]; diff crystal from 1ggb; 4 SSs 1ggi 2.8 dimer + peptide (LH + a) - 6 chains given [218, 222, 16]; residues 311-328 of HIV-1 GP120 peptide, MN isolate; 8 SSs Immunoglobulin Fab Fragment of Monoclonal Anti-Arsonate Antibody, R19.9 (Mus musculus) IgG2b, Kappa (1fai.H: 8fab.H [8fab.L] [1ige.A] [6fab.L]) {domains 1, 2: 1-123, 124-220: Greek anti beta} [igb] (1fai.L: 6fab.L [8fab.H] [8fab.L] [1ige.A]) {domains 1, 2: 1-108, 109-215: Greek anti beta} [igb] 2f19 2.8 dimer (LH) - 2 chains given [214, 221]; supersedes 1f19; crystal form I; 5 SSs 1fai 2.7 dimer (LH) - 2 chains given [214, 221]; crystal form II; 5 SSs Immunoglobulin Fab Fragment (Lambda, HIL) (Homo sapiens) IgG1 (8fab.H: 8fab.H [8fab.L] [1ige.A] [6fab.L]) {domains 1, 2: Greek anti beta} (8fab.L: 8fab.L [8fab.H] [1ige.A] [6fab.L]) {domains 1, 2: Greek anti beta} 8fab 1.8 dimer (LH) - 4 chains given [212, 224]; 668 waters; 8 SSs Immunoglobulin Fv Fragment SE155-4 (Mus musculus) (1mfa. .1: 8fab.H [8fab.L] [1ige.A] [6fab.L]) (1mfa. .2: 8fab.L [8fab.H] [1ige.A] [6fab.L]) {domains 1, 2: Greek anti beta} [igb+] 1mfa 1.7 monomer of joined LH chains - 1 chain given [247]; 1 GAL, 1 O1- methyl-mannose, 1 abequose, and 174 waters; 2 SSs Immunoglobulin Fab Fragment SE155-4 (Mus musculus) (1mfe.H: 8fab.H [8fab.L] [1ige.A] [6fab.L]) {domains 1, 2: Greek anti beta} [igb+] (1mfe.L: 8fab.L [8fab.H] [1ige.A] [6fab.L]) {domains 1, 2: Greek anti beta} [igb+] 1mfb 2.1 dimer (ab) - 2 chains given [215, 219]; 2 GALs, 2 MANs 1 abe- quose, 2 rhamnoses, and 256 waters; 4 SSs 1mfc 2.1 dimer (ab) - 2 chains given [215, 219]; 1 GAL, 1 MAN 1 abequose, 1 rhamnoses and 195 waters; 4 SSs 1mfd 2.1 dimer (ab) - 2 chains given [215, 219]; 1 GAL, 1 O1-methyl-man- nose, 1 abequose, and 85 waters; 4 SSs 1mfe 2.0 dimer (ab) - 2 chains given [215, 219]; 1 GAL, 1 MAN, 1 abequose, and 184 waters; 4 SSs Immunoglobulin IgG(Lambda) Fab' New (Homo sapiens) (7fab.H: 8fab.H [8fab.L] [1ige.A] [6fab.L]) {domains 1, 2: 1-117, 118-220: Greek anti beta} [igb] (7fab.L: 8fab.L [8fab.H] [1ige.A] [6fab.L]) {domains 1, 2: 1-109, 104-214: Greek anti beta} [igb] 7fab 2.0 dimer (LH) - 2 chains given [208, 217]; supersedes 3fab; 4 SSs Immunoglobulin IgG1 Fab' B13I2 (Mus musculus) (1igf.H: 8fab.H [8fab.L] [1ige.A] [6fab.L]) {domains 1, 2: Greek anti beta} (1igf.L: 6fab.L [8fab.H] [8fab.L] [1ige.A]) {domains 1, 2: Greek anti beta} 1igf 2.8 dimer (LH) - 4 chains given [219, 221]; 1 NAG; 8 SSs 2igf 2.8 dimer + peptide (LH + s) - 3 chains given [219, 221, 19]; 1 NAG; peptide is segment of 2mhr; 4 SSs Immunoglobulin Fab' Fragment CHA255 (Mus musculus, strain BALB/C) IgG1-Lambda (1ind.H: 8fab.H [8fab.L] [1ige.A] [6fab.L]) {domains 1, 2: Greek anti beta} (1ind.L: 8fab.L [8fab.H] [1ige.A] [6fab.L]) {domains 1, 2: Greek anti beta} 1ind 2.2 dimer (LH) - 2 chains given [215, 226]; 1 In+++, 1 4-[N'- (2-hydroxyethyl)-thioureido]-L-benzyl-EDTA, and 145 waters; 4 SSs 1ine 2.8 dimer (LH) - 2 chains given [215, 226]; 1 Fe+++, 1 4-[N'- (2-hydroxyethyl)-thioureido]-L-benzyl-EDTA, and 142 waters; 4 SSs Immunoglobulin Fab Heterologous Light Chain Dimer (Homo sapiens) (1mcw.M: see 2mcg.1) (1mcw.W: 8fab.L [8fab.H] [1ige.A] [6fab.L]) {domains 1, 2: Greek anti beta} [igb] 1mcw 3.5 dimer (ab) - 2 chains given [216, 216]; hybrid of Weir; 4 SSs Immunoglobulin Fab Bence/Jones Protein (Homo sapiens) (2rhe: 8fab.L [8fab.H] [1ige.A] [6fab.L]) {Greek anti beta} [igb] 2rhe 1.6 dimer (a2) - 1 chain given [114]; lambda; variable domain; super- sedes 1rhe; 186 waters; 1 SS Immunoglobulin Lambda Light Chain Dimer (Homo sapiens) (2mcg.1: 8fab.L [8fab.H] [1ige.A] [6fab.L]) {domains 1, 2: Greek anti beta} [igb+] 1mcb 2.7 dimer + peptide (a2 + p) - 3 chains given [216, 5]; peptide is N-acetyl-L-Gln-D-Phe-L-His-D-Pro-OH; 5 SSs 1mcc 2.7 dimer + peptide (a2 + p) - 3 chains given [216, 5]; peptide is N-acetyl-L-Gln-D-Phe-L-His-D-Pro-NH2; 5 SSs 1mcd 2.7 dimer + peptide (a2 + p) - 3 chains given [216, 5]; peptide is N-acetyl-D-Phe-beta-Ala-L-His-D-Pro-NH2; 1 beta-alanine and 1 terminal amide; 5 SSs 1mce 2.7 dimer + peptide (a2 + p) - 3 chains given [216, 6]; peptide is N-acetyl-L-Gln-D-Phe-L-His-D-Pro-beta-Ala-OH; 1 beta-alanine; 5 SSs 1mcf 2.7 dimer + peptide (a2 + p) - 3 chains given [216, 7]; peptide is N-acetyl-L-Gln-D-Phe-L-His-D-Pro-beta-Ala-beta-Ala-OH; 2 beta- alanines; 5 SSs 2mcg 2.0 dimer (a2) - 2 chains given [216]; trigonal form (deionized water); supersedes 1mcg; 318 waters; 5 SSs 3mcg 2.0 dimer (a2) - 2 chains given [216]; orthorhombic form (ammonium sulfate - high salt); 5 SSs 1mch 2.7 dimer + peptide (a2 + p) - 3 chains given [216, 7]; peptide is N-acetyl-L-Gln-D-Phe-L-His-D-Pro-beta-Ala-beta-Ala-OH; 2 beta- alanines; 5 SSs 1mci 2.7 dimer + peptide (a2 + p) - 3 chains given [216, 4]; peptide is N-acetyl-D-Phe-L-His-D-Pro-OH; 5 SSs 1mcj 2.7 dimer + peptide (a2 + p) - 3 chains given [216, 5]; peptide is N-acetyl-D-Phe-L-His-D-Pro-NH2; 1 terminal amide; 5 SSs 1mck 2.7 dimer + peptide (a2 + p) - 3 chains given [216, 5]; peptide is N-acetyl-D-Glu-L-His-D-Pro-NH2; 1 terminal amide and 4 waters; 5 SSs 1mcl 2.7 dimer + peptide (a2 + p) - 3 chains given [216, 3]; peptide is N-acetyl-D-His-L-Pro-OH; 5 SSs 1mcn 2.7 dimer + peptide (a2 + p) - 3 chains given [216, 4]; peptide is N-acetyl-D-His-L-Pro-NH2; 1 terminal amide; 5 SSs 1mcq 2.7 dimer + peptide (a2 + p) - 3 chains given [216, 4]; peptide is N-acetyl-L-His-D-Pro-NH2; 1 terminal amide; 5 SSs 1mcr 2.7 dimer + peptide (a2 + p) - 3 chains given [216, 3]; peptide is N-acetyl-L-His-D-Pro-OH; 5 SSs 1mcs 2.7 dimer + peptide (a2 + p) - 3 chains given [216, 4]; peptide is N-acetyl-L-Gln-D-Phe-L-His-D-Pro-OH; 5 SSs Immunoglobulin Bence/Jones Protein Loc (Homo sapiens) (2bjl.1: 8fab.L [8fab.H] [1ige.A] [6fab.L]) {domains 1, 2: Greek anti beta} [igb+] 1bjl 3.0 dimer (a2) - 2 chains given [217]; crystalized from ammonium sulfate; light chain dimer; 5 SSs 2bjl 2.8 dimer (a2) - 2 chains given [217]; crystalized from distilled water; light chain dimer; 5 SSs Immunoglobulin IgG(Kappa) Fab Bence/Jones REI (Homo sapiens) (1rei.A: 6fab.L [8fab.H] [8fab.L] [1ige.A]) {Greek anti beta} [igb] 1rei 2.0 dimer (a2) - 2 chains given [107]; variable portion of protein; 53 waters; 2 SSs Immunoglobulin pFc' Fragment (Cavia porcellus) IgG1 (1pfc: 8fab.H [8fab.L] [1ige.A] [6fab.L]) {Greek anti beta} [igb] 1pfc 3.125 dimer (a2) - 1 chain given [113]; 1 SS Immunoglobulin Fc Fragment (Homo sapiens) IgE'/CL (1ige.A: 1ige.A [8fab.H] [8fab.L] [6fab.L]) {domains 1, 2, 3: Greek anti beta} [igb+] 1ige --- dimer (a2) - 2 chains [322]; non-experimental model; different SS bonds from 2ige; 2 FUCs, 2 GALs, 6 MANs, and 8 NAGs; 8 SSs 2ige --- dimer (a2) - 2 chains [322]; non-experimental model; different SS bonds from 1ige; 2 FUCs, 2 GALs, 6 MANs, and 8 NAGs; 6 SSs Immunoglobulin Fv Fragment (Homo sapiens) Ig-M (1igm.H: 8fab.H [8fab.L] [1ige.A] [6fab.L]) {domains 1, 2: Greek anti beta} [igb+] (1igm.L: 6fab.L [8fab.H] [8fab.L] [1ige.A]) {domains 1, 2: Greek anti beta} [igb+] 1igm 2.3 dimer (LH) - 2 chains given [115, 129]; 147 waters; 2 SSs Immunoglobulin Fv Fragment Anti-Alpha1->6 Dextran 19.1.2 (Mus musculus) IgA (2fvb.H: 8fab.H [8fab.L] [1ige.A] [6fab.L]) {domains 1, 2: Greek anti beta} [igb+] (2fvb.L: 6fab.L [8fab.H] [8fab.L] [1ige.A]) {domains 1, 2: Greek anti beta} [igb+] 1fvb --- dimer (ab) - 2 chains [106, 119]; non-experimental; 2 SSs 2fvb --- dimer (ab) - 2 chains [106, 119]; non-experimental; energy minimized model; 2 SSs Immunoglobulin Fv Fragment Anti-Alpha 1->6 Dextran W3129 (Mus musculus) IgA (2fvw.H: 8fab.H [8fab.L] [1ige.A] [6fab.L]) {Greek anti beta} [igb+] (2fvw.L: 6fab.L [8fab.H] [8fab.L] [1ige.A]) {Greek anti beta} [igb+] 1fvw --- dimer (ab) - 2 chains [112, 121]; non-experimental; 2 SSs 2fvw --- dimer (ab) - 2 chains [112, 121]; non-experimental; energy minimized model; 2 SSs Immunoglobulin Fv Fragment of Humanized Anti-CD18 Antibody H52 (Synthetic) (1fgv.H: 8fab.H [8fab.L] [1ige.A] [6fab.L]) {Greek anti beta} [igb+] (1fgv.L: 6fab.L [8fab.H] [8fab.L] [1ige.A]) {Greek anti beta} [igb+] 1fgv 1.9 dimer (ab) - 2 chains given [109, 124]; 109 waters; 2 SSs Immunoglobulin Fv Fragment Anti-Hen Egg Lysozyme Antibody D11.15 (Mus musculus) IgG1, Kappa (1jhl.H: 8fab.H [8fab.L] [1ige.A] [6fab.L]) {Greek anti beta} [igb+] (1jhl.L: 6fab.L [8fab.H] [8fab.L] [1ige.A]) {Greek anti beta} [igb+] 1jhl 2.4 dimer (LH) + lysozyme - 3 chains given [108, 116, 129]; 6 SSs Immunoglobulin Fv Fragment of NPN43C9 (Mus musculus) (1mig.H: 8fab.H [8fab.L] [1ige.A] [6fab.L]) {Greek anti beta} [igb+] (1mig.L: 6fab.L [8fab.H] [8fab.L] [1ige.A]) {Greek anti beta} [igb+] 1mig --- dimer (ab) - 2 chains given [113, 117]; 1 nitrophenyl group, 1 phosphonamidate group, 1 formanilide group, and 1 butanoic acid; 2 SSs Inositol Monophosphatase (Homo sapiens) (2hhm.A: 2hhm.A) {domain 1: open face anti beta + anti alpha} {domain 2: a/b doubly wound anti beta} 2hhm 2.1 dimer (a2) - 2 chains given [276]; 2 Gd+++s, 2 sulfates, and 237 waters Insulin (Bos taurus) Insulin is produced & stored as a hexamer of dimers, but active as a dimer. (1aph.A: 4ins.A [2gf1] [4ins.B]) (1aph.B: see 4ins.B) {SS rich anti, crossed alpha + anti beta} 1aph 2.0 dodecamer (6ab) - 2 chains given [21, 30]; 0.1M salt solution at pH 7; 1 1,2-dichloroethane and 56 waters; 3 SSs 1bph 2.0 dodecamer (6ab) - 2 chains given [21, 30]; 0.1M salt solution at pH 9; 1 1,2-dichloroethane and 55 waters; 3 SSs 1cph 1.9 dodecamer (6ab) - 2 chains given [21, 30]; 0.1M salt solution at pH 10; 1 1,2-dichloroethane and 66 waters; 3 SSs 1dph 1.9 dodecamer (6ab) - 2 chains given [21, 30]; cubic; 0.1M salt solu- tion at pH 11; 1 1,2-dichloroethane, 1 Na, and 60 waters; 3 SSs 2ins 2.5 dodecamer (6ab) - 4 chains given [21, 29]; Des-Phe B1; 2 Zn++s and 184 waters; 6 SSs Insulin (Homo sapiens) (1trz.A: see 4ins.A) (1trz.B: 4ins.B [4ins.A] [2gf1]) {SS rich anti, crossed alpha + anti beta} 1hiq NMR dimer? (ab) - 10 models of 2 chains given [21, 30]; B:F24S mutant; model 1 is considered a representative model; 3 SSs 1his NMR dimer? (ab) - 15 models with 2 chains each [21, 25]; DES(B26-B30) mutant; model 0 is considered a representative model; 3 SSs 1hit NMR dimer? (ab) - 9 models with 2 chains each [21, 30]; F24G mutant; model 0 is considered a representative model; 3 SSs 1hiu NMR dimer? (ab) - 11 models with 2 chains each [21, 30]; model 1 is considered a representative model; 33 SSs 1trz 1.6 dimer (ab) - 4 chains given [21, 30]; 2 Zn++s, 2 Cl-s, 1 Na+, and 123 waters; 6 SSs Insulin (Sus scrofa) Insulin is produced & stored as a hexamer of dimers, but active as a dimer. (4ins.A: 4ins.A [2gf1] [4ins.B]) (4ins.B: 4ins.B [4ins.A] [2gf1]) {SS rich anti, crossed alpha + anti beta} 3ins 1.5 dodecamer (6ab) - 4 chains given [21, 30]; joint x-ray & neutron scattering; 2 Zn++s and 325 deuterated waters; 6 SSs 4ins 1.5 dodecamer - 4 chains given [21, 30]; supersedes 1ins; 2 Zn++s and 350 waters; waters display in incorrect positions; 6 SSs 6ins 2.0 dodecamer? - 4 chains given [50]; desB30; subunits linked; 2 Zn++s and 179 waters; 6 SSs 7ins 2.0 dodecamer + clupeine Z peptide (6ab + p) - 7 chains given [21, 30, 31]; 1 Zn++, 3 m-cresols, and 109 waters; 9 SSs 9ins 1.7 dodecamer (6ab) - 2 chains given [21, 30]; cubic crystal form; 81 waters; 3 SSs 1iza 2.5 dodecamer (6ab) - 4 chains given [21, 30]; B:E13Q mutant; 79 waters; 6 SSs 1izb 2.0 dodecamer (6ab) - 4 chains given [21, 30]; B:E13Q mutant; 2 Zn++s and 125 waters; 6 SSs Insulin-like Growth Factor I (Somatomedin) (Homo sapiens) (2gf1: 2gf1 [4ins.A] [4ins.B]) {SS rich alpha} 1gf1 --- monomer [70]; non-experimental model; 3 SSs 2gf1 NMR monomer [70]; minimized average structure; 3 SSs 3gf1 NMR monomer - 10 models given [70]; 3 SSs Insulin-like Growth Factor II (Somatomedin) (Homo sapiens) (1gf2: 2gf1 [4ins.A] [4ins.B]) {SS rich anti, crossed alpha + anti beta} 1gf2 --- monomer? - 1 chain [67]; non-experimental model; 3 SSs Interferon Beta (Mus musculus) (1ifa: 1ifa) {up down anti alpha} 1ifa 2.6 CA monomer [158]; recombinant form Interferon Gamma (Bos taurus) (1rfb.A: 1rft.A) {up down anti alpha} 1rfb 3.0 dimer (a2) - 2 chains given [119]; 43 waters; helices poorly formed Interferon Gamma (Homo sapiens) (1hig.A: 1rft.A) {up down anti alpha + crossed alpha} 1hig 3.5 CA dimer - 4 chains given [138] Interferon Gamma (Oryctolagus cuniculus) (2rig: 1rft.A) {up down anti alpha} 2rig 2.3 CA dimer - 1 chain given [144]; supersedes 1rig Interleukin 1 Alpha (Homo sapiens) (2ila: 2ila) {multiple anti beta} 2ila 2.3 CA monomer? [155]; D33A variant 1ita --- monomer? [151]; non-experimental model Interleukin 1 Beta (Homo sapiens) (2i1b: 2i1b) {multiple anti beta} [il] 21bi 2.0 monomer [153]; C71A mutant 31bi 2.0 monomer [153]; C71S mutant 41bi 2.9 monomer [153]; C8A mutant 1hib 2.4 monomer [153]; T9G mutant; 113 waters 1i1b 2.0 monomer [153]; 83 waters; diff struct by diff group 2i1b 2.0 monomer [153]; 168 waters; diff struct by diff group 4i1b 2.0 monomer [153]; 91 waters; diff struct by diff group 5i1b 2.1 monomer [153]; 100 waters; diff struct by diff group 6i1b NMR monomer [153]; minimized average structure; 7 waters 7i1b NMR monomer - 32 models given [153]; 7 waters; multiple models confuse some display programs Interleukin 1 Beta (Mus musculus) (8i1b: 2i1b) {multiple anti beta} [il+] 2mib 2.84 monomer [152]; 42 waters 8i1b 2.4 monomer [152]; 86 waters Interleukin 2 (Homo sapiens) (3ink.C: 3ink.C) {up down anti alpha + anti beta} 3ink 2.5 dimer? (a2) - 2 chains given [133]; C125A mutant; 2 SSs Interleukin 4 (Homo sapiens) (1rcb: 1rcb) {up down anti alpha} 1bbn NMR monomer [133]; minimized average structure; 3 SSs 1bcn NMR monomer - 22 models given [133]; multiple models confuse some display programs; 3 SSs 2int 2.4 monomer [129]; 3 SSs 1iti NMR monomer - 31 models given [133]; model 0 is restrained energy minimized average; INS(-3 to 0 EAEA), N42D, and N109D mutant 1itl NMR monomer [130]; energy minimized average; 0Met mutant; 3 SSs 1rcb 2.25 monomer [129]; 33 waters; 3 SSs Interleukin 8 Beta (Homo sapiens) (3il8: 3il8 [1mca.A] [1plf.A]) {SS rich anti beta + alpha} 1il8 NMR dimer (a2) - 2 chains given [72]; energy minimized average; 4 SSs 2il8 NMR dimer (a2) - 41 models of 2 chains given [72]; multiple models confuse some display programs; 4 SSs 3il8 2.0 dimer (a2) - 1 chain given [72]; 135 waters Iota Carrageenan (Rhodophycae) 1car 3.0 monomer? - 2 chains given [6]; polysaccharide; NOT PROTEIN Isocitrate Dehydrogenase (Escherichia coli) (3icd: 3icd [1ipd]) {domain 1: 3-124+320-416: a/b doubly wound para beta + up down misc alpha} {domain 2: 125-319: a/b doubly wound para beta + anti beta + alpha} [icd] 3icd 2.5 dimer (a2) - 1 chain given [416]; 108 waters 4icd 2.5 dimer (a2) - 1 chain given [416]; 1 phosphate bonded to S113 and 143 waters 5icd 2.5 dimer (a2) - 1 chain given [416]; 1 Mg++, 1 isocitrate, and 64 waters 6icd 2.8 dimer (a2) - 1 chain given [416]; S113D mutant; 1 water 7icd 2.4 dimer (a2) - 1 chain given [416]; S113E mutant; 66 waters 8icd 2.5 dimer (a2) - 1 chain given [416]; S113E mutant; 1 Mg++, 1 isocit- rate, and 64 waters 9icd 2.5 dimer (a2) - 1 chain given [416]; 1 NADP+ and 101 waters 3-Isopropylmalate Dehydrogenase (Thermus thermophilus HB8) (1ipd: 1ipd [3icd]) {domain 1: a/b doubly wound para beta + misc alpha} {domain 2: a/b doubly wound para beta + anti beta} [icd+] 1ipd 2.2 dimer (a2) - 1 chain given [345]; 2 sulfates and 61 waters Kallikrein A (Sus scrofa) (2pka.A: 1ton [2cga.A] [3est] [1tgn] [1hf1] [2cp1] [1ppb.H] [3rp2.A] [1sgt] [1hne.E]) (2pka.B: 1ton [2cga.A] [3est] [1tgn] [1hf1] [2cp1] [1ppb.H] [3rp2.A] [1sgt] [1hne.E]) {domain 1: Greek anti beta} {domain 2: Greek anti beta} [s_prot+] 2kai 2.5 monomer (cleaved - 2 subunit names) + inhibitor BPTI - 3 chains given [80, 152, 58]; 10 waters; 8 SSs 2pka 2.05 monomer (cleaved - 2 subunit names) - 4 chains given [80, 152]; 2 benzamidines and 85 waters; 10 SSs Keratan Sulfate (Bos taurus) 1kes 3.0 polysaccharide; NOT PROTEIN; 1 chain [4] 2-Keto-3-Deoxy-6-Phosphogluconate Aldolase (Pseudomona putida) (1kga: ???) {a/b singly wound para beta} [barrel+] 1kga 3.5 CA trimer (a3) - 1 chain given [219]; all residues UNK Kistrin (Agkistrodon rhodostoma) (1kst: 1kst [2ech]) {SS rich anti beta} 1kst NMR monomer - 8 models given [68]; multiple models confuse some display programs; 6 SSs L7/L12 50S Ribosomal Protein (Escherichia coli, MRE 600) (1ctf: 1ctf) {open face anti beta + anti alpha} [ctf] 1ctf 1.7 fragment [74]; whole protein is a dimer, but N terminus thought to be required; C terminal domain only; 1 sulfate and 62 waters LAC Repressor (Escherichia coli, Strain BMH 74-12) (1lcc.A: 1lcc.A) {alpha} 1lcc NMR fragment + dsDNA (a + cd) - 3 chains given [51, 11, 11]; mini- mized average structure; left half of operator; 1 Na+ and 53 waters 1lcd NMR fragment + dsDNA (a + cd) - 3 models of 3 chains given [51, 11, 11]; left half of operator; 1 Na+ and 53 waters Alpha Lactalbumin (Papio cynocephalus) (1alc: 1alc [1hel]) {anti beta + misc anti alpha} [lzm] 1alc 1.7 monomer [123]; sequence deduced from x-ray; 1 Ca++ and 150 waters; 4 SSs Beta Lactamase (Bacillus lichenformis 749/C) (4blm.A: 4blm.A [3blm]) {domain 1: open face anti beta + anti alpha} {domain 2: up down anti alpha} [blm+] 2blm 2.0 CA monomer - 2 chains given [265] 4blm 2.0 monomer - 2 chains given [265]; missing FORMUL records 1mbl 2.0 monomer - 2 chains given [256]; E166A mutant; 2 sulfates and 579 waters Beta Lactamase (Staphylococcus aureus PC1) (3blm: 3blm [4blm.A]) {domain 1: open face anti beta + anti alpha} {domain 2: up down anti alpha} [blm] 1blc 2.2 monomer [257]; 1 N-(1-carboxy-2-oxy-3-hydroxybutyl)-N-(3-oxy-cis- propenyl)amine, 1 N-(2-oxy-3-hydroxybutyl)-N-(3-oxy-transpro- penyl)amine, and 324 waters 3blm 2.0 monomer [257]; supersedes 1blm; 207 waters L-Lactate Dehydrogenase (Bacillus stearothermophilus) (1ldb: 1ldn.A [1lld.A] [6ldh] [2cmd] [4mdh.A]) {a/b doubly wound para beta} [nbd] 1ldb 2.8 tetramer (a4) - 1 chain given [317]; apo; 2 sulfates and 1 water 2ldb 3.0 tetramer (a4) - 1 chain given [317]; 1 NAD, 1 FBP, 2 sulfates, and 50 waters 1ldn 2.5 tetramer (a4) - 8 chains given [316]; 8 oxamates, 8 NADHs, 4 FBPs, and 572 waters L-Lactate Dehydrogenase (Bifidobacterium longum, AM101-2) (1lld.A: 1lld.A [1ldn.A] [6ldh] [2cmd] [4mdh.A]) {a/b doubly wound para beta} [nbd?] 1lld 2.0 tetramer (a4) - 2 chains given [319]; C199S mutant; T-state; 2 NADs and 222 waters L-Lactate Dehydrogenase (Lactobacillus casei) (1llc: 1ldn.A [1lld.A] [6ldh] [2cmd] [4mdh.A]) {a/b doubly wound para beta} [nbd] 1llc 3.0 tetramer (a4) - 1 chain given [325]; complex with CO2; 1 FBP and 1 sulfate Lactate Dehydrogenase (Mus musculus) (2ldx: 6ldh [1ldn.A] [1lld.A] [2cmd] [4mdh.A]) {a/b doubly wound para beta} [nbd] 2ldx 2.96 tetramer (a4) - 1 chain given [331]; isoenzyme C4; apo; super- sedes 1ldx; 31 waters Lactate Dehydrogenase (Squalus acanthias) (6ldh: 6ldh [1ldn.A] [1lld.A] [2cmd] [4mdh.A]) {a/b doubly wound para beta} [nbd] 3ldh 3.0 tetramer (a4) - 1 chain given [330]; M4; 1 NAD and 1 pyruvate; sequence is substantially different from all others in this entry and should be used with caution 6ldh 2.0 tetramer (a4) - 1 chain given [330]; M4; apo; supersedes 4ldh; 2 sulfates and 286 waters 8ldh 2.8 tetramer (a4) - 1 chain given [330]; M4; apo; 2 citrates and 281 waters 1ldm 2.1 tetramer (a4) - 1 chain given [329]; M4; no ACE at N terminus; 1 NAD, 2 oxamates, and 245 waters Heart Lactate Dehydrogenase (Sus scrofa) (5ldh: 6ldh [1ldn.A] [1lld.A] [2cmd] [4mdh.A]) {a/b doubly wound para beta} [nbd] 5ldh 2.7 tetramer (a4) - 1 chain given [334]; H4 - heart; 1 S-Lac-NAD+ cofactor and 1 citrate Muscle Lactate Dehydrogenase (Sus scrofa) (9ldt.A: 6ldh [1ldn.A] [1lld.A] [2cmd] [4mdh.A]) {a/b doubly wound para beta} [nbd?] 9ldb 2.2 tetramer (a4) - 2 chains given [332]; muscle; 2 NADs, 1 oxamate, 3 sulfates, and 152 waters 9ldt 2.0 tetramer (a4) - 2 chains given [332]; muscle; 2 NADs, 2 oxamates, 2 sulfates, and 154 waters Lactoferrin (Homo sapiens) (1lfg: 1lfg [1ovb]) {domain 1: a/b misc anti beta} {domain 2: a/b misc anti beta} {domain 3: a/b misc anti beta} {domain 4: a/b misc anti beta} 1lct 2.0 fragment [333]; N-terminal half of protein; deglycosylated prior to crystallization; 1 Fe+++, 1 carbonate, and 186 waters; 6 SSs 1lfg 2.2 monomer? [691]; 2 Fe+++s, 2 carbonates, 3 NAGS, 2 FUCs, and 493 waters; 16 SSs 1lfh 2.8 monomer? [691]; apo; 1 Cl- and 373 waters; 16 SSs 1lfi 2.1 monomer? [691]; 2 Cu++s, 2 carbonates, 3 NAGs, 2 FUCs, and 301 waters; 16 SSs Lactose Repressor Protein (Escherichia coli) (1ltp.L: 1ltp.L) {domain 1: a/b doubly wound para beta} {domain 2: a/b doubly wound para beta} 1ltp --- fragment [262]; model of core domain Lambda Repressor (Phage lambda) (1lmb.3: 1lmb.3) {crossed alpha} [repressor] 1lrp 3.2 CA dimer (a2) - 1 chain given [92]; N-terminal domain 1lmb 1.8 dimer + operator dsDNA (a2 + d2) - 4 chains given [92, 20]; supersedes 1lrd; 140 waters Lipase (Candida rugosa) (1crl: 1thg [1ace]) {domain 1: a/b doubly wound para beta + anti beta} {domain 2: misc anti alpha} {domain 3: misc anti alpha} 1crl 2.06 monomer? [534]; 3 NAGs and 310 waters; 2 SSs 1trh 2.1 monomer? [534]; 2 NAGs and 301 waters; 2 SSs Lipase (Geotrichum candidum, strain ATCC 34514) (1thg: 1thg [1ace]) {domain 1: a/b doubly wound para beta} {domain 2: misc anti alpha} {domain 3: misc anti alpha} 1thg 1.8 monomer [544]; 4 NAGs and 343 waters; 2 SSs S-Lectin (Bos taurus) (1slt.A: 1slt.A) {Greek anti beta} 1slt 1.9 dimer (a2) - 2 chains given [134]; 6 oxygens bound to Cys's, 2 NAGs, 2 GALs, 1 Cl-, and 154 waters Lectin (Erythrina corallodendron) (1lte: 1lte [2ctv.A] [1lec] [2ltn.A] [2ltn.B]) {Greek anti beta} lectin 1lte 2.0 dimer (a2) - 1 chain given [239]; 2 NAGs, 1 FUC, 3 MANs, 1 XYL, 1 Mn++, 1 Ca++, 1 GLC, 1 GAL, and 100 waters Lectin IV (Griffonia simplicifolia) (1lec: 1lec [2ctv.A] [1lte] [2ltn.A] [2ltn.B]) {Greek anti beta} lectin 1lec 2.0 monomer? [243]; 1 Mn++, 1 Ca++, 2 NAGs, 1 FUC, 1 sulfate, and 143 waters 1led 2.0 monomer? [243]; with Lewis B human blood group determinant; 1 Mn++, 1 Ca++, 3 NAGs, 3 FUCs, 1 GAL, 1 sulfate, and 144 waters Lectin (Lens culinaris) (1len.A: 2ltn.A [2ctv.A] [1lec] [1lte] [2ltn.B]) {Greek anti beta} 2lal 1.8 tetramer (2ab) - 4 chains given [181, 52]; 2 Ca++s, 2 Mn++s, 2 phosphates, and 215 waters 1lem 3.0 tetramer (2ab) - 2 chains given [181, 52]; hexagonal crystal form; 1 GLC, 1 Ca++, 1 Mn++, and 43 waters 1len 1.8 tetramer (2ab) - 4 chains given [181, 52]; monoclinic crystal form; 2 phosphates, 2 Ca++s, 2 Mn++s, and 231 waters Lectin (Pisum sativum) (2ltn.A: 2ltn.A [2ctv.A] [1lec] [1lte] [2ltn.B]) (2ltn.B: 2ltn.B [2ctv.A] [1lec] [1lte] [2ltn.A]) {domain 1: Greek anti beta} {domain 2: Greek anti beta} [ltn] 2ltn 1.7 tetramer (a2b2) - 4 chains given [181, 52]; 2 Ca++s, 2 Mn++s, and 294 waters 1rin 2.6 tetramer (a2b2) - 4 chains given [180, 49]; 2 Ca++s, 2 Mn++s, 2 MANs, and 87 waters Leghemoglobin (Lupinus luteus l) (1lh1: 1lh1) {Greek anti alpha} [globin] For these entries, the 1s & 2s of a pair were refined in diff. manners. 1lh1 2.0 monomer [153]; supersedes 1hbl; 1 HEM with Fe+++ and 1 acetate- and 69 waters 2lh1 2.0 monomer [153]; 1 HEM with Fe+++ and 1 acetate- and 69 waters 1lh2 2.0 monomer [153]; 1 HEM with Fe+++ and HOH and 67 waters 2lh2 2.0 monomer [153]; 1 HEM with Fe+++ and HOH and 67 waters 1lh3 2.0 monomer [153]; 1 HEM with Fe+++ and CN and 66 waters 2lh3 2.0 monomer [153]; 1 HEM with Fe+++ and CN and 66 waters 1lh4 2.0 monomer [153]; deoxy; 1 HEM with Fe++ and HOH and 67 waters 2lh4 2.0 monomer [153]; deoxy; 1 HEM with Fe++ and HOH and 67 waters 1lh5 2.0 monomer [153]; 1 HEM with Fe+++ and F and 67 waters 2lh5 2.0 monomer [153]; 1 HEM with Fe+++ and F and 67 waters 1lh6 2.0 monomer [153]; 1 HEM with Fe+++ and nicotinate- and 65 waters 2lh6 2.0 monomer [153]; 1 HEM with Fe+++ and nicotinate- and 65 waters 1lh7 2.0 monomer [153]; 1 HEM with Fe++ and nitrosobenzene and 64 waters 2lh7 2.0 monomer [153]; 1 HEM with Fe++ and nitrosobenzene and 64 waters Leucine Aminopeptidase (Bos taurus) (1lap: 1lap) {domain 1: 1-173: a/b doubly wound para beta} {domain 2: 174-484: a/b doubly wound misc beta} 1bll 2.4 hexamer? (a6) + inhibitor - 2 chains given [479, 5]; inhibitor is (2S,3R)3-amino-2-hydroxyl-5-methyl-hexanoyl-L-Val-L-Val-L-Asp; 2 Zn++s and 132 waters 1bpm 2.9 hexamer? (a6) - 1 chain given [488]; 1 Zn++ and 1 Mg++ 1bpn 2.9 hexamer? (a6) - 1 chain given [488]; 2 Zn++s 1lap 2.7 hexamer (a6) - 1 chain given [488]; 2 Zns Leucine Binding Protein (Escherichia coli, strain K12) (2lbp: 2liv) {domain 1: a/b doubly wound para beta} {domain 2: a/b doubly wound para beta} [binding] 2lbp 2.4 monomer [346]; 91 waters; 1 SS Leucine/Isoleucine/Valine Binding Protein (Escherichia coli) (2liv: 2liv) {domain 1: a/b doubly wound para beta} {domain 2: a/b doubly wound para beta} [binding] 2liv 2.4 monomer [344]; 121 waters; 1 SS Leucocyte Elastase Inhibitor (Equus caballus) (1hle.A: 1hle.A [1ova.A] [2ach.A] [7api.A] [1pai.A] [1hle.B]) (1hle.B: 1hle.B [1ova.A] [2ach.A] [7api.A] [1pai.A] [1hle.A]) {a/b multiple anti beta + mixed alpha} 1hle 1.95 monomer (cleaved) - 2 chains given [346, 31]; 1 Ca++ and 212 waters Lignin Peroxidase (Phanerochaete chrysosporium) (1lga.A: 1lga.A [1arp]) {domain 1: 9-152: Greek anti alpha} {domain 2: 153-344: crossed alpha + wedge alpha + coil} 1lga 2.03 monomer - 2 chains given [343]; 2 HEMs with Fe+++, 2 NAGs, 4 Ca++s, and 474 waters; 8 SSs Lipoamide Dehydrogenase (Pseudomonas fluorescens) (1lpf.A: 3lad.A [3grs] [2tpr.A] [1lvl] [1npx]) {domain 1: a/b doubly wound para beta var} {domain 2: a/b doubly wound para beta var} {domain 3: a/b doubly wound anti beta} [fad_nadh+] 1lpf 2.8 dimer (a2) - 2 chains given [472]; 2 FADs; 2 SSs Lysin (Haliotis rufescens) (1lis: 1lis) {up down anti alpha} 1lis 1.9 monomer? [136]; 84 waters Lysozyme (Bacteriophage T4) (3lzm: 3lzm) {domain 1: 1-11,58-164: open face anti beta + alpha} {domain 2: 12-57: up down anti alpha + crossed alpha} [lzm-] grouping seems questionable 1dya 1.90 monomer [164]; V131D mutant; 2 SEOs, 2 Cl-s, and 139 waters 1dyb 1.75 monomer [164]; V131G mutant; 2 SEOs, 2 Cl-s, and 139 waters 1dyc 2.1 monomer [164]; V131I mutant; 1 SEO, 2 Cl-s, and 132 waters 1dyd 2.1 monomer [164]; V131L mutant; 2 SEOs, 2 Cl-s, and 145 waters 1dye 1.8 monomer [164]; V131S mutant; 1 SEO, 2 Cl-s, and 143 waters 1dyf 1.9 monomer [164]; V131M mutant; 2 SEOs, 2 Cl-s, and 131 waters 1dyg 2.1 monomer [164]; V131E mutant; 2 SEOs, 2 Cl-s, and 131 waters 1lyd 2.0 monomer [164]; synthetic coding; 82 waters 1lye 1.8 monomer [162]; C54T, T59V, C97A mutant; 2 SEOs, 2 Cl-s, and 144 waters 1lyf 1.8 monomer [162]; C54T, T59S, C97A mutant; 2 SEOs, 2 Cl-s, and 144 waters 1lyg 1.8 monomer [162]; C54T, T59N, C97A mutant; 2 SEOs, 2 Cl-s, and 132 waters 1lyh 1.7 monomer [162]; C54T, T59G, C97A mutant; 2 SEOs, 2 Cl-s, and 142 waters 1lyi 2.0 monomer [162]; C54T, T59D, C97A mutant; 2 SEOs, 2 Cl-s, and 135 waters 1lyj 1.8 monomer [162]; C54T, T59A, C97A mutant; 2 SEOs, 2 Cl-s, and 143 waters 2lzm 1.7 monomer [164]; supersedes 1lzm; 118 waters 3lzm 1.7 monomer [164]; same as 2lzm, but better refinement; use as basis for comparison of 1lxx mutants; 152 waters 4lzm 1.7 monomer [164]; high salt; 1 SEO, 2 Cl-s, and 139 waters 5lzm 1.8 monomer [164]; medium salt; 3 SEOs, 2 Cl-s, and 119 waters 6lzm 1.8 monomer [164]; low salt; 3 SEOs, 2 Cl-s, and 94 waters 7lzm 1.8 monomer [164]; dithiothreitol; 2 Cl-s and 137 waters 201l 2.0 monomer - 2 chains given [164]; Ins(K48-HP), C54T, C97A mutant; 2 SEOs and 120 waters 102l ---> mutants and variants of T4 lysozyme 102l 1.74 INS(N40-A), C54T, C97A; 2 SEOs, 2 Cl-s, and 132 waters 103l 1.9 INS(N40-SLD), C54T, C97A; 1 SEO, 2 Cl-s, and 128 waters 104l 2.8 INS(N40-AA), C54T, and C97A; 32 waters 205l 2.1 INS(S44-AAA), C54T, C97A; 2 SEOs, 2 Cl-s, and 114 waters 107l 1.80 S44G, C54T, C97A; 2 SEOs, 2 Cl-s, and 151 waters 108l 1.80 S44I, C54T, C97A; 2 SEOs, 2 Cl-s, and 170 waters 109l 1.85 S44K, C54T, C97A; 2 SEOs, 2 Cl-s, and 152 waters 110l 1.70 S44L, C54T, C97A; 2 SEOs, 2 Cl-s, and 137 waters 111l 1.80 S44N, C54T, C97A; 2 Cl-s and 161 waters 112l 1.80 S44P, C54T, C97A; 2 SEOs, 2 Cl-s, and 148 waters 113l 1.80 S44R, C54T, C97A; 2 SEOs, 2 Cl-s, and 149 waters 114l 1.80 S44T, C54T, C97A; 2 SEOs, 2 Cl-s, and 148 waters 115l 1.80 S44V, C54T, C97A; 2 SEOs, 2 Cl-s, and 144 waters 116l 2.05 4 chains given [164]; S44W, C54T, C97A; 221 waters 217l 1.70 S44E, C54T, C97A; 3 SEOs, 1 Cl-, and 177 waters 118l 1.80 C54T, C97A, A130S; 2 SEOs, 2 Cl-s, and 168 waters 119l 1.65 C54T, C97A, A134S; 2 SEOs, 2 Cl-s, and 161 waters 120l 1.80 A41S, C54T, C97A; 2 SEOs, 2 Cl-s, and 177 waters 221l 1.70 A49S, C54T, C97A; 1 SEO, 2 Cl-s, and 135 waters 122l 1.80 C54T, A73S, C97A; 2 SEOs, 2 Cl-s, and 161 waters 123l 1.80 C54T, A82S, C97A; 2 SEOs, 2 Cl-s, and 158 waters 224l 1.85 C54T, A93S, C97A; 1 SEO, 2 Cl-s, and 138 waters 125l 1.85 C54T, C97A, A98S; 2 SEOs, 2 Cl-s, and 160 waters 126l 1.80 C54T, C97A, V149T; 2 SEOs, 2 Cl-s, and 160 waters 127l 1.85 C54T, V75T, C97A; 2 SEOs, 3 Cl-s, and 166 waters 128l 1.70 C54T, V87T, C97A; 2 SEOs, 1 Cl-, and 162 waters 129l 1.7 C54T, A93T, C97A; 2 SEOs, 2 Cl-s, and 159 waters 130l 1.7 C54T, C97A, T151S; 2 SEOs, 2 Cl-s, and 161 waters 131l 1.7 T26S, C54T, C97A; 2 SEOs, 2 Cl-s, and 172 waters 138l 1.7 C54T, A93C, C97A; 1 SEO, 2 Cl-s, and 121 waters 139l 1.7 C54T, N68C, A93C, C97A; 2 SEOs, 2 Cl-s, and 146 waters 140l 2.10 C54T, C97A, L121A, A129M, F153L; 2 SEOs, 2 Cl-s, and 101 waters 141l 2.00 C54T, C97A, L121A, A129M, V149I; 2 SEOs, 2 Cl-s, and 109 waters 142l 2.00 C54T, C97A, L121A, A129V, L133A, F153L; 2 SEOs, 2 Cl-s, and 105 waters 143l 2.00 C54T, C97A, L121A, A129V, L133M, F153L; 2 SEOs, 2 Cl-s, and 106 waters 144l 2.10 C54T, C97A, L121I, A129L, L133M, F153W; 2 SEOs, 2 Cl-s, and 103 waters 145l 2.00 C54T, C97A, L121I, A129W, L133M, F153W; 2 SEOs and 76 waters 146l 1.85 C54T, C97A, L121M, A129L, L133M, V149I, F153W; 2 SEOs, 2 Cl-s, and 99 waters 147l 2.00 C54T, C97A, L121M, L133V, F153L; 2 SEOs, 1 Cl-, and 99 waters 1l00 1.9 Q105A; 1 SEO and 144 waters 1l01 1.7 T155A, T157I; 118 waters 1l02 1.7 T157A; 119 waters 1l03 1.7 T157C; 1 SEO and 152 waters 1l04 1.7 T157D; 118 waters 1l05 1.7 T157D; 118 waters 1l06 1.7 T157E; 118 waters 1l07 1.7 T157F; 119 waters 1l08 1.7 T157G; 119 waters 1l09 1.7 T157H; 118 waters 1l10 1.7 T157I; 119 waters 1l11 1.7 T157L; 1 SEO and 118 waters 1l12 1.7 T157N; 119 waters 1l13 1.7 T157R; 118 waters 1l14 1.7 T157S; 118 waters 1l15 1.7 T157V; 119 waters 1l16 1.7 G156D; 122 waters 1l17 1.7 I3V; 152 waters 1l18 1.7 I3Y; 153 waters 1l19 1.7 S38D; 151 waters 1l20 1.85 N144D; 152 waters 1l21 1.85 N55G; 154 waters 1l22 1.7 K124G; 153 waters 1l23 1.7 G77A; 152 waters 1l24 1.7 A82P; 151 waters 1l25 1.8 P86A; 152 waters 1l26 1.7 P86C; 1 SEO and 122 waters 1l27 1.8 P86D; 152 waters 1l28 1.9 P86G; 153 waters 1l29 1.7 P86H; 119 waters 1l30 1.7 P86L; 158 waters 1l31 1.8 P86R; 118 waters 1l32 1.7 P86S; 154 waters 1l33 1.7 V131A; 152 waters 1l34 1.9 R96H; 153 waters 1l35 1.8 I9C, C54T, C97A, L164C; 151 waters; 1 SS 1l36 1.7 E128A, V131A, N132A; 2 SEOs, 3 Cl-s and 140 waters 1l37 1.85 T115E; 151 waters 1l38 1.80 Q123E; 152 waters 1l39 1.85 C54T, C97A, N144E; 152 waters 1l40 1.85 C54T, C97A, N144E; 152 waters 1l41 1.75 C54T, K83H, C97A, A112D; 152 waters 1l42 1.80 K16E; 152 waters 1l43 1.80 K16E; 152 waters 1l44 1.70 R119E; 152 waters 1l45 1.70 K135E; 150 waters 1l46 1.70 K147E; 152 waters 1l47 1.70 R154E; 151 waters 1l48 1.7 A98V; 1 SEO and 148 waters 1l49 1.8 A98V, T152S; 151 waters 1l50 1.85 A98V, V149C, T152S; 152 waters 1l51 1.9 A98V, V149I, T152S; 152 waters 1l52 1.7 T152S; 152 waters 1l53 1.85 V149C; 1 SEO and 148 waters 1l54 1.9 C54T, C97A, M102K; 152 waters 1l55 1.9 C54T, D92N, C97A; 2 SEOs, 2 Cl-s, and 142 waters 1l56 1.8 K60P; 2 SEOs and 153 waters 1l57 1.9 N116D; 2 SEOs, 2 Cl-s, and 138 waters 1l58 1.65 P143A; 1 SEO and 151 waters 1l59 1.75 C54T, C97A, T109N; 1 SEO, 2 Cl-s, and 150 waters 1l60 1.7 G113A; 152 waters 1l61 1.8 S38N, C54T, C97A; 1 SEO, 2 Cl-s, and 148 waters 1l62 1.7 C54T, C97A, T109D; 1 SEO, 2 cl-s, and 141 waters 1l63 1.75 C54T, C97A; 2 SEOs, 2 Cl-s, and 140 waters 1l64 1.9 N40A, K43A, S44A, E45A, L46A, D47A, K48A, C54T, C97A; 2 SEOs, 2 Cl-s, and 140 waters 1l65 1.7 D47A, C54T, C97A; 2 SEOs, 2 Cl-s, and 140 waters 1l66 1.7 K43A, C54T, C97A; 2 SEOs, 2 Cl-s, and 140 waters 1l67 1.9 L46A, C54T, C97A; 2 SEOs, 2 Cl-s, and 140 waters 1l68 1.7 S44A, C54T, C97A; 2 SEOs, 2 Cl-s, and 140 waters 1l69 1.9 L133A; 1 SEO, 2 Cl-s, and 141 waters 1l70 1.9 V131A, N132A; 2 SEOs, 3 Cl-s, and 138 waters 1l71 1.85 E128A, V131A; 1 SEO, 2 Cl-s, and 138 waters 1l72 1.85 D127A, E128A; 2 SEOs, 2 Cl-s, and 137 waters 1l73 1.85 D127A, E128A, V131A, N132A; 3 SEOs, 3 Cl-s, and 127 waters 1l74 1.7 E128A, V131A, N132A, L133A; 2 SEOs, 3 Cl-s, and 139 waters 1l75 1.9 D127A, E128A, V131A, N132A, L133A; 2 SEOs, 3 Cl-s, and 139 waters 1l76 1.9 C54T, D72P, C97A; 2 SEOs, 2 Cl-s, and 141 waters 1l77 2.05 C54T, C97A, M102L; 2 SEOs, 2 Cl-s, and 99 waters 2l78 2.0 C54T, C97A, V111I; 2 SEOs, 2 Cl-s, and 140 waters 1l79 1.9 C54T, C97A, L99F, V111I; 2 SEOs, 2 Cl-s, and 132 waters 1l80 1.8 C54T, C97A, L99F, M102L, V111I; 2 SEOs, 2 Cl-s, and 140 waters 1l81 2.0 C54T, C97A, L99F, M102L, F153L; 2 SEOs, 2 Cl-s, and 139 waters 1l82 2.1 C54T, C97A, L99F, M102L, V111I, F153L; 2 SEOs, 2 Cl-s, and 125 waters 1l83 1.70 C54T, C97A, L99A; 2 SEOs, 1 benzene, 2 Cl-s, and 142 waters 1l84 1.90 C54T, C97A, L99A, F153A; 2 SEOs, 1 benzene, 2 Cl-s, and 125 waters 1l85 2.00 C54T, C97A, F153A; 2 SEOs, 2 Cl-s, and 128 waters 1l86 1.80 C54T, C97A, F153I; 2 SEOs, 2 Cl-s, and 129 waters 1l87 1.80 C54T, C97A, F153L; 2 SEOs, 2 Cl-s, and 135 waters 1l88 1.85 C54T, C97A, F153M; 2 SEOs, 2 Cl-s, and 135 waters 1l89 1.90 C54T, C97A, L99A, F153A; 2 SEOs, 2 Cl-s, and 126 waters 1l90 1.75 C54T, C97A, L99A; 2 SEOs, 2 Cl-s, and 146 waters 1l91 1.80 C54T, C97A, L99F; 2 SEOs, 2 Cl-s, and 138 waters 1l92 1.70 C54T, C97A, L99I; 2 SEOs, 2 Cl-s, and 141 waters 1l93 1.80 C54T, C97A, L99M; 2 SEOs, 2 Cl-s, and 141 waters 1l94 1.80 C54T, C97A, L99V; 2 SEOs, 2 Cl-s, and 140 waters 1l95 2.00 C54T, C97A, F153V; 2 SEOs, 2 Cl-s, and 130 waters 1l96 2.0 I3P; 1 SEO, 2 Cl-s, and 139 waters 1l97 2.0 I3P; 201 waters 1l98 1.8 Q105E; 1 SEO and 165 waters 1l99 1.95 Q105G; 1 SEO and 134 waters 1tla 2.0 C54T, C97A, S117F; 1 phosphate, 2 Cl-s, and 138 waters Lysozyme (Coturnix coturnix japonica) (2ihl: 1hel [1alc]) {domain 1: misc crossed alpha} {domain 2: open face anti beta} [lzm] 2ihl 1.4 monomer? [129]; 1 Na+ and 151 waters; 4 SSs Lysozyme (Gallus Gallus) (1hel: 1hel [1alc]) {domain 1: multiple crossed alpha} {domain 2: open face anti beta + anti beta} [lzm] 132l 1.8 monomer [129]; 6 lysines have been dimethylated; 78 waters; 4 SSs DUP1fdl 2.5 monomer + antibody dimer (LH) - 3 chains given [129, 214, 218]; 9 SSs 1hel 1.7 monomer [129]; recombinant form; 185 waters; 4 SSs 1hem 1.8 monomer [129]; recombinant form; S91T mutant; 185 waters; 4 SSs 1hen 1.8 monomer [129]; recombinant form; I55V and S91T mutant; 185 waters; 4 SSs 1heo 1.8 monomer [129]; recombinant form; I55V mutant; 185 waters; 4 SSs 1hep 1.8 monomer [129]; recombinant form; T40S, I55V, and S91T mutant; 185 waters; 4 SSs 1heq 1.8 monomer [129]; recombinant form; T40S and S91T mutant; 185 waters; 4 SSs 1her 1.8 monomer [129]; recombinant form; T40S mutant; 185 waters; 4 SSs 1hew 1.75 monomer [129]; 3 NAGs and 103 waters; 4 SSs DUP2hfl 2.54 monomer + antibody dimer (LH) - 3 chains given [129, 212, 213]; 8 SSs DUP3hfm 3.0 monomer + antibody dimer (LH) - 3 chains given [129, 214, 215]; 1 water; 9 SSs 1hwa NMR monomer [129]; minimized average structure; 4 SSs 1lma 1.75 monomer [129]; low solvent content crystal; 2 nitrates and 148 waters; 4 SSs 1lym 2.5 monomer - 2 chains given [129]; 8 SSs 2lym 2.0 monomer [129]; 1 atm; 1.4 M NaCl; 151 waters; 4 SSs 3lym 2.0 monomer [129]; 1000 atm; 1.4 M NaCl; 163 waters; 4 SSs 4lym 2.1 monomer [129]; "low humidity" form?; 157 waters; 4 SSs 3lyt 1.9 monomer - 2 chains given [129]; 100K; 406 waters; 8 SSs 4lyt 1.9 monomer - 2 chains given [129]; 298K; 191 waters; 8 SSs 5lyt 1.9 monomer [129]; 100K; 237 waters; 4 SSs 6lyt 1.9 monomer [129]; 298K; 100 waters; 4 SSs 1lyz 2.0 monomer [129]; unrefined coordinates; 97 waters; 4 SSs 2lyz 2.0 monomer [129]; after refinement 1; 97 waters; 4 SSs 3lyz 2.0 monomer [129]; different refinement; 97 waters; 4 SSs 4lyz 2.0 monomer [129]; different refinement; 97 waters; 4 SSs 5lyz 2.0 monomer [129]; different refinement; 97 waters; 4 SSs 6lyz 2.0 monomer [129]; different refinement; 97 waters; 4 SSs 7lyz 2.5 monomer [129]; triclinic crystal form; 4 SSs 8lyz 2.5 monomer [129]; iodine inactivated; 4 SSs 9lyz 2.5 substrate only [NAM-NAG-NAM] 1lzh 6.0 CA monomer - 2 chains given [129]; monoclinic 2lzh 6.0 CA monomer [129]; orthorhombic 1lzt 1.97 monomer [129]; diff refinement from 2lzt; 220 waters; 4 SSs 2lzt 1.97 monomer [129]; diff refinement from 1lzt; 5 nitrates and 249 waters; 4 SSs 1rcm 1.9 monomer - 2 chains given [129]; partially reduced; 2 carboxy- methyl groups on B:C127 and 133 waters; 6 SSs Lysozyme (Homo sapiens) (1lz1: 1hel [1alc]) {domain 1: misc crossed alpha} {domain 2: open face anti beta} [lzm+] 133l 1.77 monomer [130]; R115H mutant; 72 waters; 4 SSs 134l 1.77 monomer [130]; R115E mutant; 71 waters; 4 SSs 1laa 1.77 monomer [130]; D53E mutant; 112 waters; 4 SSs 1lhh 1.8 monomer [130]; V110P mutant; 101 waters; 4 SSs 1lhi 1.8 monomer [130]; P71G mutant; 123 waters; 4 SSs 1lhj 1.8 monomer [130]; P103G mutant; 128 waters; 4 SSs 1lhk 1.8 monomer [130]; D91P mutant; 115 waters; 4 SSs 1lhl 1.8 monomer [130]; A47P mutant; 115 waters; 4 SSs 1lhm 1.8 monomer? [130]; C77A and C95A mutant; 101 waters; 3 SSs 2lhm 1.8 monomer? [130]; Q86D and A92D mutant; apo; experimentally intro- duced Ca binding site; 142 waters; 4 SSs 3lhm 1.8 monomer? [130]; Q86D and A92D mutant; holo; experimentally introduced Ca binding site; 1 Ca and 109 waters; 4 SSs 1lz1 1.5 monomer [130]; 4 SSs 1lz4 1.8 monomer [130]; C77A mutant; 57 waters; 3 SSs 1lz5 1.8 monomer [134]; 74(RGDS)75 insertion mutant; 2 Cl-s and 82 waters; 4 SSs 1lz6 1.8 monomer [138]; 74(TGRGDSPA)75 insertion mutant; 2 Cl-s and 160 waters; 4 SSs 1tay 1.70 monomer [130]; Y63A mutant; 74 waters; 4 SSs 1tby 1.77 monomer [130]; Y63L mutant; 77 waters; 4 SSs 1tcy 1.70 monomer [130]; Y63F mutant; 75 waters; 4 SSs 1tdy 1.70 monomer [130]; Y63W mutant; 74 waters; 4 SSs Lysozyme (Meleagris gallopavo) (135l: 1hel [1alc]) {domain 1: misc crossed alpha} {domain 2: open face anti beta} [lzm+] 135l 1.30 monomer [129]; 114 waters; 4 SSs 1lz2 2.8 CA monomer [129]; 5 residues differ from 2lz2 2lz2 2.2 monomer [129]; 111 waters; 4 SSs 3lz2 2.5 monomer [129]; 4 SSs 1lz3 1.5 monomer [129]; N39D? and N103D?; 75 waters; 4 SSs Lysozyme (Numida meleagris) (1hhl: 1hel [1alc]) {domain 1: misc crossed alpha} {domain 2: open face anti beta} [lzm+] 1hhl 1.9 monomer [129]; 87 waters; 4 SSs Lysozyme (Phasianus colchicus) (1ghl.A: 1hel [1alc]) {domain 1: misc crossed alpha} {domain 2: open face anti beta} [lzm+] 1ghl 2.1 monomer - 2 chains given [130]; 140 waters; 8 SSs DUP1jhl 2.4 monomer + antibody dimer - 3 chains given [108, 116, 129]; 6 SSs Macromomycin (Streptomyces macromomyceticus) (2mcm: 2mcm [1acx] [1noa]) {Greek anti beta} [acx+] 2mcm 1.5 monomer? [112]; 3 2-methyl-2,4-pentanediol, 1 Ca++, and 120 waters; 2 SSs Major Urinary Protein (Mus musculus) (1mup: 1mup) {anti para beta} 1mup 2.4 monomer? [166]; 2-(sec-butyl) thiazoline, 4 Cds, and 77 waters; 1 SS Malate Dehydrogenase (Escherichia coli) (2cmd: 2cmd [1ldn.A] [1lld.A] [6ldh] [4mdh.A]) {domain 1: a/b doubly wound para beta} {domain 2: misc anti beta + misc alpha} 1cme --- monomer [312]; MODEL - based on 4mdh and crystal structure of E. coli MDH; 1 malate, 1 NAD, and 88 waters 2cmd 1.87 monomer [312]; 1 citrate and 94 waters 1emd 1.9 monomer [312]; 1 citrate, 1NAD, and 86 waters Cytoplasmic Malate Dehydrogenase (Sus scrofa) (4mdh.A: 4mdh.A [1ldn.A] [1lld.A] [6ldh] [2cmd]) {domain 1: 0-153: a/b doubly wound para beta} {domain 2: 154-333: a/b misc anti beta + anti alpha} [nbd] 4mdh 2.5 dimer (a2) - 2 chains given [334]; supersedes 2mdh; 2 NADs, 2 sulfates, and 471 waters D-Maltodextrin Binding Protein (Escherichia coli) (1omp: 1omp) {domain 1: a/b doubly wound para beta} {domain 2: anti alpha} {domain 3: a/b anti beta} 1dmb 1.80 monomer [370]; 1 beta-cyclodextrin and 135 waters 2mbp 1.7 CA monomer [370]; supersedes 1mbp; 1 D-maltose 1omp 1.8 monomer [370]; 73 waters Mandelate Racemase (Pseudomonas putida) (2mnr: 2mnr [1chr.A] [1mle]) {domain 1: 3-122: a/b anti beta} {domain 2: 123-359: a/b singly wound para beta} [barrel+] 2mnr 1.9 octamer (a8) - 1 chain given [357]; 1 Mg++, 1 sulfate, and 211 waters 1mns 2.0 octamer (a8) - 1 chain given [357]; 1 Mg++, 1 alpha-phenyl- glycidate, and 209 waters Mannose Binding Protein A (Rattus rattus) (2msb.A: 2msb.A [1hli]) {domain 1: a/b doubly wound anti beta} {domain 2: misc anti beta} 1msb 2.3 dimer (a2) - 2 chains given [115]; lectin domain; represents residues 107 - 221 of full protein; 4 Holmium ions and 57 waters 2msb 1.7 dimer (a2) - 2 chains given [115]; lectin domain; represents residues 107 - 221 of full protein; 6 Ca++s, 1 NAG, 6 MANs, and 211 waters; 4 SSs Melittin (Apis mellifera) (2mlt.A: 2mlt.A) {up down anti alpha} [mlt] 2mlt 2.0 tetramer (a4) - 2 chains given [27]; supersedes 1mlt; 2 terminal amides, 2 sulfates, and 23 waters Mengo Encephalomyocarditis Virus Coat Protein (Mengo virus) (2mev.1: 2mev.1 [1tme.1]) {Greek anti beta} [virus] (2mev.2: 1tme.2 [1r1a.2] [2plv.2]) {Greek anti beta} [virus] (2mev.3: 1tme.3 [1bbt.3] [4rhv.3] [2plv.3]) {Greek anti beta} [virus] (2mev.4: 1bbt.4) {coil} 1mec 3.2 240mer (60abcd) - 4 chains given [274, 256, 231, 70]; pH 4.6; 1:A45R and 3:V58M mutant wrt 2mev; 2 phosphates and 233 waters; 1 SS 2mev 3.0 240mer (60abcd) - 4 chains given [277, 256, 231, 70]; super- sedes 1mev; 1 phosphate and 233 waters; 1 SS Mesentericopeptidase (Bacillus mesentericus) (1mee.A: 1cse.E [1thm] [2pkc]) {a/b doubly wound para beta + misc beta + alpha} [sbt] 1mee 2.0 monomer + Eglin-C inhibitor - 2 chains given [275, 64]; 2 Cas and 312 waters Met Repressor (Escherichia coli) (1cmb.A: 1cmb.A) {anti beta + crossed alpha} 1cma 2.8 dimer + dsDNA (a2 + d2) - 4 chains given [104, 10, 9]; 2 S-ade- nosylmethionines and 36 waters 1cmb 1.8 dimer (a2) - 2 chains given [104]; apo; 1 phosphate and 88 waters 1cmc 1.8 dimer (a2) - 2 chains given [104]; holo; 2 S-adenosylmethionines, 2 Mg++s, and 206 waters Metallothionein-2 (Homo sapiens) (1mhu: 4mt2 [1pi2]) (2mhu: 4mt2 [1pi2]) {metal rich anti beta} 1mhu NMR alpha domain [31]; 4 Cds 2mhu NMR beta domain [30]; 3 Cds Metallothionein-2A (Oryctolagus cuniculus) (1mrb: 4mt2 [1pi2]) (2mrb: 4mt2 [1pi2]) {metal rich anti beta} 1mrb NMR alpha domain [31]; 4 Cds 2mrb NMR beta domain [31]; 3 Cds Metallothionein Isoform II (Rattus rattus) (4mt2: 4mt2 [1pi2]) {metal rich anti beta} 1mrt NMR alpha domain [31]; 4 Cds 2mrt NMR beta domain [30]; 3 Cds 4mt2 2.0 monomer [61]; 5 Cd++s, 2 Zn++s, 1 Na+, and 69 waters Methionine Aminopeptidase (Escherichia coli) (1mat: 1mat) {a/b misc anti beta} 1mat 2.4 monomer? [264]; 2 Co++s and 15 waters Methionyl-tRNA Synthetase (Escherichia coli) (1mea: 1mea) {metal rich coil} 1mea NMR monomer [28]; minimized average structure; zinc binding domain; 1 Zn++ 1med NMR monomer - 11 models given [28]; zinc binding domain; 1 Zn++ Methylamine Dehydrogenase (Paracoccus denitrificans) Although name and source for 2bbk.A are the same as 1mda.H, the sequences are very different and are listed separately. 2bbk.B identical to 2mta.H. (2bbk.H: 2bbk.H) {7 X 4 anti beta wheel} (2bbk.L: 2bbk.L) {multiple anti beta} 2bbk 2.2 tetramer? (a2b2) - 4 chains given [355, 125]; 2 oxygens bound to L:W57 and M:W57 and 556 waters; 14 SSs Methylamine Dehydrogenase (Paracoccus denitrificans) Although name and source for 1mda.H are the same as 2bbk.A, the sequences are very different and are listed separately. 2mta.H identical to 2bbk.B. (1mda.H: 1mda.H [2bbk.H] [2mad.H]) {7 X 4 anti beta wheel} (1mda.L: 2bbk.L) {multiple anti beta} 1mda 2.5 tetramer? + electron-transfer partner protein (a2b2 + c2) - 6 chains given [268, 121, 103]; 2 O2s and 2 Cu++s; 12 SSs 2mta 2.4 tetramer? + amicyanin + cyt C551 (a2b2 + 2c + 2d) - 4 chains given [373, 125, 105, 147]; 2 Os bound to indole ring of L:W57, 1 Cu++, 1 HEM with Fe++, 1 phosphate, and 127 waters; 7 SSs Methylamine Dehydrogenase (Thiobacillus versutus) (2mad.H: 2bbk.H) {7 X 4 anti beta wheel} (2mad.L: 2bbk.L) {multiple anti beta} 2mad 2.25CA tetramer (a2b2) - 2 chains given [124, 373]; supersedes 1mad; full coordinates for the L chain - CA only for the H chain; 2 Os from quinone and 86 waters; 7 SSs 1mae 2.8 CA tetramer (a2b2) - 2 chains given [124, 373]; full coordinates for the L chain - CA only for the H chain; 1 O of quinone, 1 N of methylhydrazine, and 85 waters; 7 SSs 1maf 2.6 CA tetramer (a2b2) - 2 chains given [124, 373]; full coordinates for the L chain - CA only for the H chain; 1 O of quinone, 1 N of (2,2,2)-trifluoroethylhydrazine and 85 waters; 7 SSs Beta-2-Microglobulin (?) (1hsa.B: 1hsa.B) {open face anti beta + alpha} [igb] DUP1hhg 2.6 monomer + HLA + HIV-1 peptide - 6 chains given [100, 275, 9]; residues 195-207 of HIV-1 GP120; heavy chain of HLA DUP1hhh 3.0 monomer + HLA + hepatitis B nucleocapsid peptide - 3 chains given [100, 275, 10] DUP1hhi 2.5 monomer + HLA + influenza A protein frament - 6 chains given [100, 275, 9]; heavy chain of HLA; residues 58-66 of influenza A matrix protein M1 DUP1hhj 2.5 monomer + HLA + HIV-1 reverse transcriptase peptide - 6 chains given [100, 275, 9]; heavy chain of HLA; residues 309-317 of HIV-1 reverse transcriptase DUP1hhk 2.5 monomer + HLA + HTLV-1 tax protein peptide - 6 chains given [100, 275, 9]; heavy chain of HLA; residues 11-19 of HTLV-1 tax protein DUP1hla 3.5 CA monomer + antigen A2 (a + b) - 2 chains given [97, 270]; 3 SSs DUP2hla 2.6 monomer + antigen AW 68.1 (b + a) - 2 chains given [99, 270]; 10 waters; 3 SSs DUP3hla 2.6 monomer + antigen A2.1 (a + b) - 2 chains given [99, 270]; 46 waters; A2.1; 2 additional residues at C terminus of B chain; 3 SSs DUP1hsa 2.1 monomer + antigen B*2705 + peptide (a + b + c) - 6 chains given [99, 276, 9]; 440 waters; 6 SSs DUP1hsb 1.9 beta-2-microglobulin + antigen AW 68.1 (b + a + 2 peptides) - 4 chains given [99, 270, 3, 2]; 270 waters; 3 SSs DUP1vaa 2.3 microglobulin + MHC + VSV peptide - 3 chains given [99, 274, 8]; 114 waters; 3 SSs DUP1vab 2.5 microglobulin + MHC + Sendai virus peptide - 3 chains given [99, 274, 9]; 91 waters; 3 SSs Monellin (Dioscoreophyllum cumminsii Diels) (3mon.A: 3mon.A) (3mon.B: 3mon.B) {open face anti beta + alpha} 3mon 2.8 dimer (ab) - 8 chains given [44, 50]; supersedes 1mon Monocyte Chemoattractant and Activating Protein (Homo sapiens) (1mca.A: 1mca.A [3il8] [1plf.A]) {open face anti beta + alpha} 1mca --- dimer? (a2) - 2 chains given [73]; non-experimental; modeled after interleukin-8 MS2 Virus Coat Protein (Bacteriophage MS2) (1ms2.A: 1ms2.A) {domain 1: open face anti beta} {domain 2: alpha} 1ms2 3.3 180mer (a180) - 3 chains given [129] Muconolactone Isomerase (Pseudomonas putida) (1mli: 1mli) {open face anti beta + alpha} 1mli 3.3 CA decamer (a10) - 1 chain given [96] Cis, Cis Muconate Cycloisomerase (Pseudomonas putida) (1mle: 1mle [1chr.A] [2mnr]) {domain 1: a/b anti beta} {domain 2: a/b singly wound para beta} [barrel+] 1mle 2.5 CA decamer - 1 chain given [374]; 1 Mn Murein Lipoprotein (Escherichia coli) (1mlp.A: 1mlp.A) {para alpha} 1mlp --- dimer? (a2) - 2 chains [58]; non-experimental C-Myb Proto-Oncogene (Gallus domesticus) (1pom: 1pom) {misc anti alpha} 1pom --- monomer? [51]; DNA binding domain, repeat 3; non-experimental Myeloblastosis Associated Viral Protease (Myeloblastosis Associated Virus) (1mvp.A: 2rsp.A) {Greek anti beta + anti beta} [virus_prot+] 1mvp 2.2 dimer (a2) - 2 chains [124]; 133 waters; res 82 V vs. L in 2rsp, otherwise identical 2mvp --- dimer (a2) + substrate - 3 chains [124, 10]; non-experimental model based on 1mvp and 4hvp Myeloperoxidase (Canis familiaris) (1myp.A: 1myp.A) {domain 1: up down anti alpha + crossed alpha} {domain 2: crossed alpha + anti beta} 1myp 3.0 tetramer (2ab, cleaved) - 4 chains given [108, 466]; 1 HEM with Fe++, 12 NAGs, and 1 Ca++; 13 SSs Myoglobin (Aplysia limacina) (1mba: 1mba [2hhb.A] [2hhb.B] [2hbg] [1pbx.B] [3sdh.A] [1mbd] [1myt] [2lhb]) {Greek anti alpha} [globin] 2fal 1.8 monomer [147]; 1 cyanide, 1 HEM with Fe+++, and 88 waters 2fam 1.8 monomer [147]; 1 thiocyanate, 1 HEM with Fe+++, and 93 waters 1mba 1.6 monomer [147]; met; pH 7.0; 1 HEM with Fe+++ and 108 waters 3mba 2.0 monomer [147]; pH 7.0; 1 fluoride, 1 HEM with Fe+++, and 201 waters 4mba 2.0 monomer [147]; pH 7.0; 1 HEM with Fe+++ and imidazole and 107 waters 5mba 1.9 monomer [147]; met; 1 HEM with Fe+++ and azide and 126 waters; supersedes 2mba Myoglobin (Equus caballus) (1ymb: 1mbd [2hhb.A] [2hhb.B] [2hbg] [1pbx.B] [3sdh.A] [1myt] [1mba] [2lhb]) {Greek anti alpha} [globin+] 1yma 2.0 monomer [153]; H64Y mutant; 1 HEM with Fe++, 1 sulfate, and 129 waters 1ymb 1.9 monomer [153]; met; 1 HEM with Fe++, 1 sulfate, and 154 waters 1ymc 2.0 monomer [153]; cyanomet-sulf; 1 HEM with S, 1 sulfate, 1 cyanide, and 173 waters Myoglobin (Homo sapiens) (2mm1: 1mbd [2hhb.A] [2hhb.B] [2hbg] [1pbx.B] [3sdh.A] [1myt] [1mba] [2lhb]) {Greek anti alpha} [globin] 2mm1 2.8 monomer [153]; K45R and C110A mutant; 1 HEM with Fe and 1 water and 7 waters Myoglobin (Phoca vitulina) (1mbs: 1mbd [2hhb.A] [2hhb.B] [2hbg] [1pbx.B] [3sdh.A] [1myt] [1mba] [2lhb]) {Greek anti alpha} [globin] 1mbs 2.5 monomer [153]; unusual space group A 2; 1 HEM with Fe+++ Myoglobin (Physeter catodon) (1mbd: 1mbd [2hhb.A] [2hhb.B] [2hbg] [1pbx.B] [3sdh.A] [1myt] [1mba] [2lhb]) {Greek anti alpha} [globin] 2cmm 1.8 monomer [153]; 1 porphyrin with Fe+++; 1 cyanide and 59 waters 1fcs 1.6 monomer [153]; H64V and T67R mutant; 1 HEM with Fe+++, 2 sul- fates, and 120 waters 2mb5 1.8 monomer [153]; carbonmonoxy; neutron study; supersedes 1mb5; 1 HEM with Fe++ and CO, 5 ammoniums, 1 sulfate, and 267 deuterated waters 1mbc 1.5 monomer [153]; FeII; carbonmonoxy; 260K; 1 HEM with Fe++ and CO, 1 sulfate, and 137 waters 1mbd 1.4 monomer [153]; deoxy; pH 8.4; 1 HEM with Fe++, 1 sulfate, and 388 waters 1mbi 2.0 monomer [153]; 1 HEM with Fe+++; complex with 1 imidazole, 1 sul- fate ion, and 119 waters 1mbn 2.0 monomer [153]; ferric; met 4mbn 2.0 monomer [153]; met; supersedes 2mbn; 1 HEM with Fe+++ and water, 2 sulfates, and 120 waters 5mbn 2.0 monomer [153]; deoxy; supersedes 3mbn; 1 HEM with Fe++, 1 sul- fate, and 120 waters 1mbo 1.6 monomer [153]; oxy; pH 8.4; 1 HEM with Fe++ and O2, 1 sulfate, and 334 waters 1mbw 1.9 monomer [154]; met; X0M and D122N mutant; 1 HEM with Fe+++ and H2O, 1 sulfate ion, and 117 waters 2mga 2.2 monomer [154]; carbonmonoxy; -0M, H64G, D122N mutant; 1 HEM with Fe++, 1 sulfate, 1 CO, and 224 waters 2mgb 2.0 monomer [154]; met; -0M, H64G, D122N mutant; 1 HEM with Fe++, 1 sulfate, 1 bound water, and 180 waters 2mgc 1.9 monomer [154]; carbonmonoxy; -0M, H64L, D122N mutant; 1 HEM with Fe++, 1 sulfate, 1 CO, and 165 waters 2mgd 1.8 monomer [154]; deoxy; -0M, H64L, D122N mutant; 1 HEM with Fe++, 1 sulfate, and 144 waters 2mge 1.7 monomer [154]; met; -0M, H64L, D122N mutant; 1 HEM with Fe++, 1 sulfate, and 139 waters 2mgf 1.8 monomer [154]; carbonmonoxy; -0M, H64Q, D122N mutant; 1 HEM with Fe++, 1 sulfate, 1 CO, and 158 waters 2mgg 1.8 monomer [154]; deoxy; -0M, H64Q, D122N mutant; 1 HEM with Fe++, 1 sulfate, and 156 waters 2mgh 2.0 monomer [154]; met; -0M, H64Q, D122N mutant; 1 HEM with Fe++, 1 sulfate, 1 bound water, and 170 waters 2mgi 2.0 monomer [154]; met; -0M, H64T, D122N mutant; 1 HEM with Fe++, 1 sulfate, 1 bound water, and 136 waters 2mgj 2.0 monomer [154]; met; -0M, H64V, D122N mutant; 1 HEM with Fe++, 1 sulfate, and 122 waters 2mgk 2.0 monomer [154]; carbonmonoxy; -0M, D122N mutant; 1 HEM with Fe++, 1 sulfate, 1 CO, and 149 waters 2mgl 2.0 monomer [154]; deoxy; -0M, D122N mutant; 1 HEM with Fe++, 1 sulfate, and 168 waters 2mgm 1.9 monomer [154]; oxy; -0M, D122N mutant; 1 HEM with Fe++, 1 O2, 1 sulfate, and 138 waters 1mgn 1.9 monomer [154]; -0M, D122N, H64Y mutant; 1 HEM with Fe++, 1 sulfate, and 152 waters 2mya 2.0 monomer [153]; pH 7.0; 1 HEM with Fe++, 1 ethyl isocyanide, 1 sulfate, and 162 waters 2myb 1.9 monomer [153]; pH 7.0; 1 HEM with Fe++, 1 methyl isocyanide, 1 sulfate, and 190 waters 2myc 1.8 monomer [153]; pH 7.0; 1 HEM with Fe++, 1 N-butyl isocyanide, 1 sulfate, and 173 waters 2myd 1.8 monomer [153]; pH 7.0; 1 HEM with Fe++, 1 N-propyl isocyanide, 1 sulfate, and 164 waters 2mye 1.68 monomer [153]; pH << 7.0; 1 HEM with Fe++, 1 ethyl isocyanide, 1 sulfate, and 185 waters 1mym 1.7 monomer [154]; carbonmonoxy; Ins(M-V1), D122N, and F46V mutant; 1 HEM with Fe++, 1 CO, 1 sulfate, and 147 waters 1swm 1.8 monomer [153]; 1 HEM with Fe++, 1 azide, 1 sulfate, and 123 waters 2spl 1.7 monomer [154]; carbonmonoxy; -0M, L29F, D122N mutant; 1 HEM with Fe++, 1 CO, 1 sulfate, and 159 waters 2spm 1.7 monomer [154]; met; -0M, L29F, D122N mutant; 1 HEM with Fe++, 1 bound water, 1 sulfate, and 112 waters 2spn 1.7 monomer [154]; oxy; -0M, L29F, D122N mutant; 1 HEM with Fe++, 1 O2, 1 sulfate, and 124 waters 2spo 1.7 monomer [154]; met; -0M, L29V, D122N mutant; 1 HEM with Fe++, 1 bound water, 1 sulfate, and 139 waters Myoglobin (Sus scrofa) (1pmb.A: 1mbd [2hhb.A] [2hhb.B] [2hbg] [1pbx.B] [3sdh.A] [1myt] [1mba] [2lhb]) {Greek anti alpha} [globin] 1pmb 2.5 monomer - 2 chains given [153]; aquo met; pH 7.1; 2 HEMs with Fe+++ and 57 waters 1myg 1.75 monomer - 2 chains given [153]; aquo met; pH 7.1; recombinant form; 2 HEMs with Fe++, 2 sulfates, and 234 waters 1myh 1.9 monomer - 2 chains given [153]; aquo met; pH 7.1; recombinant form; K45R mutant; 2 HEMs with Fe++, 2 sulfates, and 96 waters 1myi 2.0 monomer - 2 chains given [153]; aquo met; pH 7.1; recombinant form; K45S mutant; 2 HEMs with Fe++ and 122 waters 1myj 1.9 monomer - 2 chains given [153]; aquo met; pH 7.1; recombinant form; V68T mutant; 2 HEMs with Fe++, 2 sulfates, and 107 waters 1yca 2.2 monomer - 2 chains given [153]; V68T mutant; carbonmonoxy, pH 7.1; 2 HEMs with Fe++ and 107 waters 1ycb 2.1 monomer - 2 chains given [153]; V68T mutant; deoxy, pH 7.1; 2 HEMs with Fe++ and 109 waters Myoglobin (Thunnus albacares) (1myt: 1myt [2hhb.A] [2hhb.B] [2hbg] [1pbx.B] [3sdh.A] [1mbd] [1mba] [2lhb]) {Greek anti alpha} [globin+] 1myt 1.74 monomer [146]; 1 HEM with Fe++ and 81 waters Myohemerythrin (Themiste zostericola) (2mhr: 2mhr [2hmq.A]) {up down anti alpha} [hmr] DUP2igf 2.8 fragment + IgG dimer (s + LH) - 3 chains given [19, 219, 221, 19]; 1 NAG; 4 SSs 2mhr 1.7/1.3 monomer [118]; 1 Fe+++O--, 1 azide, and 3 sulfates Myosin Light Chain Kinase (Oryctolagus cunniculus) (2bbm.B: 2bbm.B) {alpha} DUP2bbm NMR fragment + calmodulin - 22 models of 2 chains given [26, 148]; model 1 is minimized average; 4 Ca++s; multiple models confuse some display programs DUP2bbn NMR fragment + calmodulin - 21 models of 2 chains given [148, 26]; 4 Ca++s; multiple models confuse some display programs NADH Peroxidase (Streptococcus faecalis) (1npx: 1npx [2tpr.A] 3grsr [3lad.A] [1lvl]) {domain 1: a/b doubly wound para beta var} {domain 2: a/b doubly wound para beta var} {domain 3: a/b doubly wound anti beta} [fad_nadh+] 1npx 2.16 tetramer (a4) - 1 chain given [447]; 3 Os bound to Cys 42, 1 FAD, and 369 waters 2npx 2.4 tetramer (a4) - 1 chain given [447]; 3 Os bound to Cys 42, 1 FAD, 1 NAD, and 337 waters Narbonin (Vicia narbonensis l.) (1nar: 1nar) {a/b singly wound para beta} [barrel+] 1nar 1.8 monomer? [290]; 513 waters Neocarzinostatin (Streptomyces carzinostaticus) (1noa: 1noa [2mcm] [1acx]) {anti beta} 1nco 1.8 monomer - 2 chains given [113]; chain A is apo, chain B is holo; 1 NCS chromophore, 1 2-methyl-2,4-pentanediol, and 161 waters; 4 SSs 1noa 1.5 monomer [113]; from S. c., var. F41; apo; 99 waters; 2 SSs Neurophysin II (Bos taurus) (1bn2.1: 1bn2.1) {SS rich misc anti beta + alpha} 1bn2 2.8 CA monomer + dipeptide (4a + 5p) - 9 chains given [95, 2]; 5 p-iodo- Phe-Tyr peptides; 28 SSs Neuraminidase (Influenza virus - subtype N2 A/Tokyo/3/67) Hydrophobic N-terminal membrane anchor removed. (2bat: 2bat [1nsc.A] [2nn9]) {6 X 4 anti beta wheel} 2bat 2.0 tetramer (a4) - 1 chain given [388]; 1 sialic acid, 1 Ca++, 7 NAGs, 6 MANs, 1 4-sulfate-N-acetylgalactosamine, 1 FUC, and 116 waters; 2 res differ from 1nn2; 9 SSs 1nn2 2.2 tetramer - 1 chain given [388]; 1 Ca, 9 NAGs, 6 MANs, 1 4-sul- fate-N,acetylgalactosamine, 1 FUC, and 86 waters; 9 SSs Neuraminidase N9-NC41 (Avian influenza virus - A/Tern/Australia/G70C/75) (2nn9: 2nn9 [1nsc.A] [2bat]) {6 X 4 anti beta wheel} 1nca 2.5 monomer? + Fab dimer - 3 chains given [389, 214, 221]; wt; 1 Ca++, 4 NAGs, 4 MANs, and 72 waters; 14 SSs 1ncb 2.5 monomer? + Fab dimer - 3 chains given [389, 214, 221]; N:N329D mutant; 1 Ca++, 5 NAGs, 4 MANs, and 72 waters; 14 SSs 1ncc 2.5 monomer? + Fab dimer - 3 chains given [389, 214, 221]; N:I368R mutant; 1 Ca++, 4 NAGs, and 4 MANs; 14 SSs 2nn9 2.2 monomer? [388]; S370L mutant; reference structure for other mutants; 1 Ca, 4 NAGs, 5 MANs, and 93 waters; 9 SSs 3nn9 2.3 monomer? [388]; N329D mutant; 1 Ca, 4 NAGs, 5 MANs, and 93 waters; 9 SSs 4nn9 2.3 monomer? [388]; I368R mutant; 1 Ca, 4 NAGs, 5 MANs, and 89 waters; 9 SSs 5nn9 2.3 monomer? [388]; A369D mutant; 1 Ca, 4 NAGs, 5 MANs, and 89 waters; 9 SSs 6nn9 2.3 monomer? [388]; K432N mutant; 1 Ca, 4 NAGs, 5 MANs, and 87 waters; 9 SSs Neuraminidase N9-NC41 (Influenza virus A/Whale/Maine/1/84) (1ncd.N: 2nn9 [2bat] [1nsc.A]) {6 X 4 anti beta wheel} 1ncd 2.9 monomer? + Fab dimer - 3 chains given [389, 214, 221]; 1 Ca++, 5 NAGs, 4 MANs, and 69 waters; 14 SSs Neuraminidase Sialidase (Influenza virus - strain B, Beijing 1/87) (1nsc.A: 1nsc.A [2nn9] [2bat]) {6 X 4 anti beta wheel} 1nsb 2.2 tetramer - 2 chains given [390]; 2 NAGs, 3 Ca++s, 446 waters; 16 SSs 1nsc 1.7 tetramer - 2 chains given [390]; 2 NAGs, 2 sialic acids, 3 Ca++s, 506 waters; 16 SSs 1nsd 1.8 tetramer - 2 chains given [390]; 2 NAGs, 2 2,3-dehydro-2-deoxy- N-acetyl neuraminic acids, 3 Ca++s, 506 waters; 16 SSs Neurotoxin, Variant 1 (Centruroides sculpturatus Ewing) (1vnb: 2sn3) {SS rich misc anti beta + alpha} 1vna NMR monomer - 26 models given [65]; 4 SSs 1vnb NMR monomer [65]; minimized average structure; 4 SSs Alpha-Neurotoxin (Dendroapsis polylepsis polylepsis) (1ntx: 3ebx [1cdt.A] [1nbt.A] [2abx.A] [2ctx] [1fas]) {SS rich anti beta} [tox+] 1ntx NMR monomer? - 20 models given [60]; 4 SSs Neurotoxin I (Stichodactyla helianthus) (1sh1: 1sh1 [1atx]) {SS rich anti beta} 1sh1 NMR monomer [48]; energy minimized average structure; pH 5.0; 300K; 3 SSs 2sh1 NMR monomer - 8 models included [48]; pH 5.0; 300K; multiple models confuse some display programs; 3 SSs each Neurotoxin II (Naja naja oxiana) (1nor: 3ebx [1cdt.A] [1nbt.A] [2abx.A] [2ctx] [1fas]) {SS rich anti beta} [tox+] 1nor NMR monomer - 19 structures [61]; 4 SSs Neutral Protease (Bacillus cereus, strain DSM 3101) (1npc: 3tln [1ezm]) {domain 1: open face anti beta} {domain 2: Greek anti alpha} 1npc 2.0 monomer? [317]; 4 Ca++s, 1 Zn++, and 304 waters Nicotinic Acetylcholine Receptor (Torpedo californica) (1abt.B: 1abt.B) {coil} DUP1abt NMR fragment + bungarotoxin - 4 models of 2 chains each [12, 74] Nitrite Reductase (Achromobacter cycloclastes) (1nrd: 1nrd) {Greek anti beta} 1nrd 2.3 CA trimer - 1 chain given [333]; 2 Cus and 1 water Nitrogenase Iron Protein (Azotobacter vinelandii) (1nip.A: 1nip.A) {a/b doubly wound para beta} 1nip 2.9 dimer (a2) - 2 chains given [289]; 2 Mg-4H2Os, 1 Fe4-S4, 1 ADP, and 9 waters Nitrogenase Molybdenum-Iron Protein (Azotobacter vinelandii) (1min.A: 1min.A [1mio.A]) (1min.B: 1min.B [1mio.B]) {domain 1: a/b doubly wound para beta + anti alpha} {domain 2: a/b doubly wound para beta} {domain 3: a/b doubly wound para beta} {domain 4: a/b doubly wound para beta + anti alpha} {domain 5: a/b doubly wound para beta} {domain 6: a/b doubly wound para beta} 1min 2.2 dimer? (2ab) - 4 chains given [492, 523]; 2 Ca++s, 2 3-hydroxy-3- carboxy-adipic acid, 2 Fe7-Mo1-S9 clusters, 2 Fe8-S8 clusters, and 4 waters Nitrogenase Molybdenum-Iron Protein (Clostridium pasteurianum) (1mio.A: 1mio.A [1min.A]) (1mio.B: 1mio.B [1min.B]) {domain 1: a/b doubly wound para beta + anti alpha} {domain 2: a/b doubly wound para beta} {domain 3: a/b doubly wound para beta} {domain 4: a/b doubly wound para beta + anti alpha} {domain 5: a/b doubly wound para beta} {domain 6: a/b doubly wound para beta} 1mio 3.0 dimer? (2ab) - 4 chains given [533, 458]; 2 Ca++s, 2 3-hydroxy-3- carboxy-adipic acids, 2 Fe7-Mo1-S9 clusters, and 2 Fe8-S8 clusters Nucleoside Diphosphate Kinase (Dictostelium discoideum) (1ndk: 1ndk [2nck.L]) {a/b doubly wound anti beta} 1ndk 2.2 hexamer (a6) - 1 chain given [155]; H122C mutant; 28 waters Nucleoside Diphosphate Kinase (Myxococcus xanthus) (2nck.L: 2nck.L [1ndk]) {a/b doubly wound anti beta} 2nck 2.0 dimer? (a2) - 2 chains given [144]; tetragonal form; 205 waters Omega-AGA-IVB (Agelenopsis aperta) (1omb: 1omb) {SS rich anti beta} 1oma NMR monomer - 21 models given [48]; 4 SSs 1omb NMR monomer [48]; minimized average structure; 4 SSs Oncomodulin (Rattus norvegicus) (1rro: 1rro [2sas] [4icb] [1osa] [4cpv] [1rec]) {Greek anti alpha} 1omd 1.85 monomer [108]; 3 Ca++s and 87 waters 1rro 1.3 monomer [108]; 4 Ca++s and 103 waters Ovalbumin (Gallus domesticus) (1ova.A: 1ova.A [2ach.A] [7api.A] [1pai.A] [1hle.A] [1hle.B]) {domain 1: a/b doubly wound misc beta + alpha} {domain 2: multiple anti beta + alpha} 1ova 1.95 monomer - 4 chains given [386]; 3 phosphoryl groups, 4 NAGs, 1 Ca, and 678 waters; 3 SSs Ovomucoid Third Domain (Coturnix coturnix japonica) (3ovo: 2ovo [1hpt] [3sgb.I] [2bus]) {SS rich anti beta + alpha} [inhibit] 1ovo 1.9 monomer, but crystallographically an octamer (a8) - 4 chains given [56]; part of protein; 46 waters; 12 SSs 3ovo 1.55 monomer [56]; part of protein; 34 waters; 3 SSs Ovomucoid Third Domain (Meleagris gallopavo) (3sgb.I: 3sgb.I [2ovo] [1hpt] [2bus]) {SS rich anti beta + alpha} [inhibit] DUP1cho 1.8 ovomucoid inhibitor + proteinase - 2 chains given [56, 245]; 221 waters DUP1ppf 1.8 ovomucoid inhibitor + proteinase - 2 chains given [56, 218]; 6 NAGs, 2 FUCs, 6 MANs, 2 GLCs, and 272 waters; 7 SSs DUP3sgb 1.8 ovomucoid inhibitor + proteinase - 2 chains [56, 185]; supersedes 2sgb; 182 waters Ovomucoid Third Domain (Lophura nycthemera) (2ovo: 2ovo [1hpt] [3sgb.I] [2bus]) {anti beta + alpha} [inhibit] 2ovo 1.5 monomer [56]; part of protein; 31 waters; 3 SSs 4ovo 2.50 monomer [56]; part of protein; 25 waters; 3 SSs Ovotransferrin (Duck) (1ovb: 1ovb [1lfg]) {a/b misc anti beta} 1ovb 2.3 fragment [159]; domain II from N-terminal lobe; Fe+++, 1 car- bonate, and 106 waters; 4 SSs 1-Beta-Mercaptopropionate Oxytocin (synthetic) (1xy1.A: 1xy1.A) {SS rich coil} 1xy1 1.04 monomer - 2 chains given [8]; wet form; N termini - 2 beta- mercaptopropionates, 2 terminal amides, and 13 waters; 2 SSs 1xy2 1.20 monomer [8]; dry form; N terminus - 1 beta-mercaptopropionate, 1 terminal amide, and 7 waters; 1 SS P22 C2 Repressor (Salmonella bacteriophage P22) (1adr: 1adr) {misc anti alpha} 1adr NMR monomer - 20 models given [76]; N-terminal DNA-binding domain P-30 Protein (Rana pipiens) (1onc: 1onc) {SS rich anti beta} 1onc 1.7 monomer [104]; 1 sulfate and 97 waters; 4 SSs Avian Pancreatic Polypeptide (Meleagris gallopavo) (1ppt: 1ppt [1bba]) {alpha + coil} 1ppt 1.37 dimer (a2) - 1 chain given [36]; 1 Zn++ Pancreatic Polypeptide (Bos taurus) (1bba: 1bba [1ppt]) {alpha + coil} 1bba NMR monomer [36]; mean structure Pancreatic Secretory Trypsin Inhibitor (Sus scrofa) (1tgs.I: 1hpt [2ovo] [3sgb.I] [2bus]) {SS rich anti beta + alpha} [inhibit] DUP1tgs 1.8 monomer + trypsinogen protease - 2 chains [56, 229]; 1 Ca++, 1 sulfate, and 152 waters; 9 SSs Pancreatic Secretory Trypsin Inhibitor (Homo sapiens, transduced in E. coli) (1cgi.I: 1hpt [2ovo] [3sgb.I] [2bus]) {SS rich anti beta + alpha} DUP1cgi 2.3 inhibitor + chymotrypsinogen - 2 chains given [56, 245]; variant 3 (18Y); 52 waters; 8 SSs DUP1cgj 2.3 inhibitor + chymotrypsinogen - 2 chains given [56, 2456]; variant 4 (18L); 56 waters; 8 SSs 1hpt 2.3 monomer [56]; variant 3 (18Y); 31 waters; 3 SSs Pancreatic Spasmolytic Polypeptide (Sus scrofa) (1pos.A: 1pos.A) {SS rich coil} 1pos 2.6 CA monomer - 2 chains given [106] Panleukopenia Viral Protein 2 (Felis domestica virus, Strain B) (1fpv: 2cas) {multiple anti beta} 1fpv 3.3 60mer [584]; empty particles; icosahedral; 1 SS Papain (Carica papaya) (9pap: 9pap [2act]) {domain 1: misc anti alpha + anti beta} [pap] {domain 2: up down anti beta} 1pad 2.8 monomer + inhibitor - 2 chains given [212, 5]; inhibitor: acetyl- ala-ala-phe-alm derivative of C25; supersedes 2pap; based on 8pap; 32 waters; 3 SSs 2pad 2.8 monomer + substrate - 2 chains given [212, 1]; cysteinyl deriva- tive of C25; based on 8pap; supersedes 3pap; 30 waters; 3 SSs 4pad 2.8 monomer [212]; tosyl-methylenyllysyl derivative of C25; based on 8pap; supersedes 5pap; 1 para-toluene sulfonate, 1 lysine, -methylene C bound to carboxy C, and 30 waters; 3 SSs 5pad 2.8 monomer + inhibitor - 2 chains [212, 4]; based on 8pap; super- sedes 6pap; 1 benzoyloxy residue bound to N of I:F2, 1 glycine- methylene C bound to carboxy C, 30 waters; 3 SSs 6pad 2.8 monomer + inhibitor - 2 chains [212, 3]; based on 8pap; super- sedes 7pap; 1 benzoyloxy residue bound to N of I:F2, 1 alanine- methylene C bound to carboxy C, and 30 waters; 3 SSs 9pap 1.65 monomer [212]; supersedes 3pad; Cys-25 oxidized; 29 methanols and 195 waters; 3 SSs 1pe6 2.1 monomer [204]; 1 E-64-C inhibitor, 14 methanols and 181 waters; 3 SSs 1pip 1.7 monomer + peptide - 2 chains given [212, 5]; peptide: succinyl- Gln-Val-Val-Ala-Ala-p-nitroanilide; 3 SSs 1pop 2.1 monomer + peptide - 2 chains given [212, 4]; peptide: N-acetyl- L-leucyl-L-leucyl-L-arginal covalently attached to C25; 24 meth- anols and 175 waters; 3 SSs 1ppd 2.0 monomer [212]; 2-hydroxyethylthiopapain; crystal form D; C25 in- hibited with bound 2-mercaptoethanol and 211 waters; 3 SSs 1ppn 1.61 monomer [212]; 1 O bound to Cys 25, 1 methanol, and 226 waters; 3 SSs 1ppp 1.9 monomer [212]; 1 (2S,3S)-3-(1-(N-(3-methylbutyl)amino)-leucylcar- boxyl)oxirane-2-carboxylate, 1 methanol, and 205 waters; 3 SSs 1stf 2.37 monomer + inhibitor (a + i) - 2 chains given [212, 98]; C:I8S mutant; 1 carboxymethyl group and 142 waters; 3 SSs PAPd Chaperone Protein (Escherichia coli) (3dpa: 3dpa) {domain 1: Greek anti beta} {domain 2: Greek anti beta} 3dpa 2.5 CA monomer [218] Papillomavirus-1 E2 (Papillomavirus-1) (2bop.A: 2bop.A) {open face anti beta + alpha} 2bop 1.7 dimer + DNA (a2 + d2) - 2 chains given [85, 17]; DNA-binding domain, residues 325-410; 2 Ybs and 121 waters Parvalbumin (Esox lucius) (1pal: 4cpv [2sas] [4icb] [1osa] [1rro] [1rec]) {misc anti alpha + anti beta} [ca_bind] 1pal 1.65 monomer [108]; pI 4.10; 2 Ca++s, 1 ammonium ion, and 64 waters 2pal 1.8 monomer [108]; pI 4.10; 3 Mn++s and 62 waters 3pal 2.4 monomer [108]; pI 4.10; 2 Ca++s, 1 Mg++, and 95 waters 4pal 1.8 monomer [108]; pI 4.10; 2 Mg++s, 1 Ca++, and 88 waters Alpha-Parvalbumin (Rattus rattus) (1rtp.1: 4cpv [2sas] [4icb] [1osa] [1rro] [1rec]) {misc anti alpha + anti beta} [ca_bind] 1rtp 2.0 monomer? - 3 chains given [109]; 6 Ca++s and 110 waters Parvalbumin Alpha (Triakis semifasciata) (5pal: 4cpv [2sas] [4icb] [1osa] [1rro] [1rec]) {misc anti alpha + anti beta} [ca_bind] 5pal 1.54 monomer [109]; 2 Ca++s and 92 waters PDC-109 (Bos taurus) (1pdc: 1pdc) {SS rich beta} 1pdc NMR monomer? [45]; domain B; best structure; 2 SSs Pectate Lyase C (Erwinia chrysanthemi EC16) (1pec: 1pec) {para beta cylinder} 1pec 2.2 CA monomer? [353]; 2 SSs Pepsin (Mucor pusillus) (1mpp: 1mpp [3psg] [1smr.A] [1lya.B] [3psg] [2apr]) {domain 1: multiple anti beta} {domain 2: multiple anti beta} [ac_prot] 1mpp 2.0 monomer? [361]; 1 sulfate and 221 waters; 2 SSs Pepsin (Sus scrofa) (3psg: 3psg [1smr.A] [1lya.B] [3psg] [1mpp] [2apr]) {domain 1: 1-174?: multiple anti beta} {domain 2: 175?-326: multiple anti beta} [ac_prot] 3pep 2.3 monomer [326]; 2 ethanols and 206 waters; 3 SSs 4pep 1.8 monomer [326]; supersedes 1pep; 1 phosphate and 187 waters; 3 SSs 5pep 2.34 monomer [326]; supersedes 2pep; 371 waters; 2 residues differ from 3pep, 4pep, and 3psg; 3 SSs 1psa 2.9 monomer + peptide (a + i) - 4 chains given [370, 4]; zymogen; 2 ethoxycarbonyls, 2 cyclohexylmethyl-2,3,-dihydroxy-5-methyl- hexylamide, and 110 waters; 6 SSs 2psg 1.8 monomer [370]; zymogen; 3 phosphoryls and 237 waters; 3 SSs 3psg 1.65 monomer [370]; zymogen; supersedes 1psg; 180 waters Peroxidase (Arthromyces ramosus) (1arp: 1arp [1lga.A]) {domain 1: 9-152: Greek anti alpha} {domain 2: 153-344: crossed alpha + wedge alpha + coil} 1arp 1.9 monomer? [344]; 1 HEM with Fe++, 2 Ca++s, 2 NAGs, and 246 waters; 4 SSs PKI (?) (2cpk.I: 1apm.I) {alpha + coil} DUP1apm 2.0 fragment + catalytic subunit [20, 350]; S139A mutant; 3 residues are phosphorylated; n-octane and 207 waters DUP1atp 2.2 fragment + catalytic subunit [20, 350]; 2 residues are phos- phorylated; ATP, 2 Mn++s, and 103 waters DUP2cpk 2.7 fragment + catalytic subunit [20, 350]; supersedes 1cpk; 3 resi- dues are phosphorylated DUP1ctp 2.9 fragment + catalytic subunit [20, 350]; 1 myristate, 1 phos- phoryl group, 2 Is, and 2 waters Phaseolin (Phaseolus vulgaris) (1phs: 1phs [1cau.A] [1cau.B]) {domain 1: Greek anti beta} {domain 2: anti alpha} {domain 3: Greek anti beta} {domain 4: anti alpha} 1phs 3.0 CA dodecamer (4a3]) [397]; crystallizes as tetramer of trimers Pheromone ER-10 (Euplotes raikovi) (1erp: 1erp) {up down anti alpha} 1erp NMR monomer? - 20 models given [38]; 3 SSs Phosphate Binding Protein (Escherichia coli) (1abh: 1abh) {domain 1: a/b misc beta} {domain 2: a/b misc beta} 1abh 1.7 CA monomer? [321]; 1 phosphate Phosphatidylinositol 3-Kinase (Bos taurus) (2pnb: 2pnb) {a/b doubly wound anti beta} (1pnj: 1pnj) {Greek anti beta} 2pna NMR fragment - 22 models given [104]; N-terminal SH2 domain of P85- alpha subunit 2pnb NMR fragment [104]; N-terminal SH2 domain of P85-alpha subunit; mini- mized average structure 1pnj NMR fragment [86]; alpha subunit, SH3 domain; minimized average structure 2pni NMR fragment - 26 models given [86]; P85-alpha subunit, SH3 domain Phosphocarrier III GLC Fast (Escherichia coli) (1f3g: 1f3g [1gpr]) {domain 1: Greek anti beta} {domain 2: Greek anti beta} 1f3g 2.1 monomer [161]; 22 waters DUP1gla 2.6 monomer + glycerol kinase tetramer (4a + b4) - 2 chains given [168, 501]; 1 glycerol DUP1glb 2.6 monomer + glycerol kinase tetramer (4a + b4) - 2 chains given [168, 501]; 1 glycerol and 1 ADP Phosphofructokinase (Bacillus stearothermophilus) (3pfk: 1pfk.A) {domain 1: a/b doubly wound para beta} [kinase] {domain 2: a/b misc para beta} [kinase] 3pfk 2.4 tetramer (a4) - 1 chain given [319]; unliganded; 2 phosphates and 91 waters 4pfk 2.4 tetramer (a4) - 1 chain given [319]; 1 F6P, 2 ADPs, 2 Mg++s, and 70 waters 5pfk 7.0 CA tetramer (a4) - 1 chain given [319]; inhibitor 2-phosphoglycolate Phosphofructokinase (Escherichia coli) (1pfk.A: 1pfk.A) {domain 1: a/b doubly wound para beta} [kinase] {domain 2: a/b misc para beta} [kinase] 1pfk 2.4 tetramer (a4) - 2 chains given [320]; 2 FBPs, 4 ADPs, 4 Mg++s and 277 waters 2pfk 2.4 tetramer (2ab?) - 4 chains given, but 2 are part of one tetramer & the other two are part of another [320]; chains A and B differ from chains C and D; unliganded; 347 waters Phosphoglucomutase (Lepus cuniculus) (2pmg.A: 2pmg.A) {domain 1: a/b doubly wound para beta + anti beta} {domain 2: a/b doubly wound misc beta} {domain 3: a/b doubly wound para beta} {domain 4: open face anti beta + alpha} 2pmg 2.7 monomer? - 2 chains given [561] 6-Phosphogluconate Dehydrogenase (Ovis orientalis aries) (1pgd: 1pgd) {domain 1: a/b doubly wound para beta} {domain 2: misc anti alpha} 1pgd 2.5 dimer (a2) - 1 chain given [482]; 1 sulfate and 61 waters Phosphoglycerate Kinase (Equus caballus) (2pgk: ???) {domain 1: a/b doubly wound para beta} {domain 2: a/b doubly wound para beta} [pgk] 2pgk 3.0 monomer? [407]; all residues UNK Phosphoglycerate Kinase (Saccharomyces cerevisiae) (3pgk: 3pgk) {domain 1: a/b doubly wound para beta} {domain 2: a/b doubly wound para beta} [pgk] 3pgk 2.5 monomer [416]; supersedes 1pgk; 1 ATP, 1 Mg++, and 1 3-phospho- glycerate Phosphoglycerate Mutase (Saccharomyces cerevisiae) (3pgm: 3pgm) {domain 1: a/b doubly wound para beta} {domain 2: coil + anti alpha} [pgm] 3pgm 2.8 tetramer (a4) - 1 chain given [241]; supersedes 1pgm; 1 3-phos- phoglycerate and 2 sulfates Phospholipase A2 (Agkistrodon piscivorus piscivorus) (1ppa: 1ppa [1poa] [1pod] [1pp2.L]) {up down mixed alpha + anti beta} [plipase+] 1ppa 2.0 monomer [121]; Lys 49 variant; 1 aniline and 151 waters; 7 SSs Phospholipase A2 (Apis mellifera) (1poc: 1poc) {domain 1: up down anti alpha} {domain 2: multiple anti beta} 1poc 2.0 monomer? [134]; complex with transition-state analogue; 1 L-1- O-octyl-2-heptyl-phosphonyl-sn-glycero-3-phospho-ethanolamine, 1 Ca++, and 80 waters; 5 SSs Phospholipase A2 (Bos taurus l.) (4bp2: 1poa [1pod] [1pp2.L] [1ppa]) {up down mixed alpha + anti beta} [plipase] 1bp2 1.7 monomer [123]; 1 Ca++, 2 2-methyl-2,4-pentanediols, 106 waters; 7 SSs 2bp2 3.0 monomer [130]; zymogen, with 7 res leader; coordinates for the leader peptide are not included; 7 SSs 3bp2 2.1 monomer [123]; transaminated; 1 Ca++, 1 pyruvoyl group, and 86 waters; 7 SSs 4bp2 1.6 monomer [130]; zymogen, with 4 res leader, not seen in density; 1 Ca++, 2 2-methyl-2,4-pentanediols, and 60 waters; 7 SSs 2bpp 1.8 monomer [123]; cloned gene; 1 Ca++; 7 SSs 1bpq 1.8 monomer [123]; K56M mutant; 1 Ca++; 7 SSs Phospholipase A2 (Crotalus atrox) (1pp2.L: 1pp2.L [1poa] [1pod] [1ppa]) {up down mixed alpha + anti beta} [plipase] 1pp2 2.5 dimer (a2) - 2 chains given [122]; 137 waters; 14 SSs Phospholipase A2 (Homo sapiens) (1pod: 1pod [1poa] [1pp2.L] [1ppa]) {up down mixed alpha + anti beta} [plipase+] 1bbc 2.2 monomer? [124]; 87 waters; 7 SSs 1pod 2.1 monomer? [124]; 1 Ca++ and 153 waters; 7 SSs 1poe 2.1 monomer? - 2 chains given [124]; transition-state analogue complex; 2 L-1-O-octyl-2-heptyl-phosphonyl-sn-gycero-3-phospho- ethanolamines, 4 Ca++s, and 314 waters; 13 SSs Phospholipase A2 (Sus Scrofa) (4p2p: 1poa [1pod] [1pp2.L] [1ppa]) {up down anti alpha + anti beta} [plipase] 1p2p 2.6 monomer [124]; 2 Ca++s and 5 waters; 7 SSs 3p2p 2.1 monomer - 2 chains given [119]; D59S, S60G, DEL(62- 66), N67Y mutant; 3 Ca++s and 205 waters; 14 SSs 4p2p 2.4 monomer [124]; independent refinement of 1p2p data; 2 Ca++s and 8 waters; 7 SSs 5p2p 2.4 monomer - 2 chains given [119]; W3F, L31W, D59S, S60G, DEL(62- 66), N67Y mutant; 3 Ca++s, 2 R-dodecanoyl-amino-hexanol-phospho- glycols, and 126 waters; 14 SSs 2phi 2.2 monomer - 2 chains given [124]; F63V mutant; 3 Ca++s and 195 waters; 14 SSs Phospholipase A2 (Naja naja atra) (1poa: 1poa [1pod] [1pp2.L] [1ppa]) {up down mixed alpha + anti beta} [plipase+] 1poa 1.5 monomer? [118]; 2 Ca++s and 151 waters; 7 SSs 1pob 2.0 monomer? - 2 chains given [118]; transition-state analogue complex; 2 L-1-O-octyl-2-heptyl-phosphonyl-sn-gycero-3-phospho- ethanolamines, 4 Ca++s, and 242 waters; 13 SSs Phospholipase A2 (Naja naja naja) (1psh.A: 1poa [1pod] [1pp2.L] [1ppa]) {up down mixed alpha + anti beta} [plipase+] 1psh 2.3 monomer - 3 chains given [119]; 3 Ca++s and 148 waters; 21 SSs Phospholipase C-gamma (Homo sapiens) (1hsp: 1hsp [1shg] [1shf.A]) {Greek anti beta} 1hsp NMR monomer? - 11 models given [71]; SH3 domain; model 0 is minimized mean structure N-(5' Phosphorybosyl) Anthranilate Isomerase : Indol-3-glycerol-phosphate Synthase (Escherichia coli) (1pii: 1pii) {domain 1: 1-254: a/b singly wound para beta} {domain 2: 255-452: a/b singly wound para beta} 1pii 2.0 monomer [452]; 2 phosphates and waters Phosphoribosylglycinamide Formyltransferase or Glycinamide Ribonucleotide Transformylase (Escherichia coli K12) (1cde: 1cde) {domain 1: a/b doubly wound para beta} {domain 2: open face anti beta} 1cdd 2.8 monomer - 2 chains given [212]; apo; 2 phosphates 1cde 2.5 monomer [212]; holo; 1 glycinamide ribonucleotide and 1 5-deaza-5,6,7,8-tetrahydrofolate 1grc 3.0 dimer (a2) - 2 chains given [212]; 2 phosphates Phosphotransferase (Escherichia coli, Strain HPR) (1poh: 1poh [1ptf]) {open face anti beta + anti alpha} 1poh 2.0 monomer? [85]; 2 sulfates and 89 waters Photoactive Yellow Protein (Ectothiorhodospira halophila) (1phy: 1phy) {anti beta} 1phy 2.4 CA monomer? - 1 chain [126] Photosynthetic Reaction Center (Rhodobacter sphaeroides, R-26) (4rcr.H: 4rcr.H [1prc.H]) {domain 1: alpha + anti beta} {domain 2: alpha + coil} {domain 3: misc anti beta} [prc-2+] (4rcr.L: 1prc.L [1prc.M] [4rcr.M]) {up down anti alpha} [prc-3+] (4rcr.M: 4rcr.M [1prc.L] [1prc.M]) {up down anti alpha} [prc-4+] 2rcr 3.1 trimer (abc) - 3 chains given [282, 308, 260]; membrane protein; 4 bacteriochlorophyll As, 2 bacteriopheophytin As, 1 Fe++, and 2 ubiquinone-10s; different depositor from 4rcr 4rcr 2.8 trimer (abc) - 3 chains given [281, 307, 260]; membrane protein; 4 bacteriochlorophyll As, 2 pacteriopheophytin As, 1 Fe++, 2 ubi- quinone-10s, 1 b-octylglucoside; different depositor from 2rcr Photosynthetic Reaction Center (Rhodopseudomonas viridis) (1prc.C: 1prc.C) {misc alpha} [prc-1] (1prc.H: 1prc.H [4rcr.H]) {domain 1: alpha + anti beta} {domain 2: alpha + coil} {domain 3: misc anti beta} [prc-2] (1prc.L: 1prc.L [1prc.M] [4rcr.M]) {up down anti alpha} [prc-3] (1prc.M: 1prc.M [1prc.L] [4rcr.M]) {up down anti alpha} [prc-4] 1prc 2.3 tetramer (abcd) - 4 chains given [336, 273, 323, + 259]; membrane protein; 4 bacteriochlorophyll Bs, 2 bacteriopheophytin Bs, 1 Fe++, 1 menaquinone-7, 4 HEMs with Fe++, 1 dihydroneurosporene, 1 ubiquinone-1, 2 lauryl dimethylamineoxides, 7 sulfates, and 201 waters Phthalate Dioxygenase Reductase (Pseudomonas cepacia DB01) (2pia: 2pia) {domain 1: 1-106: Greek anti beta} {domain 2: 107-223: a/b doubly wound para beta} {domain 3: 224-321: open face anti beta + alpha} 2pia 2.0 monomer? [321]; 1 FMN, 1 Fe2/S2 cluster, and 136 waters C-Phycocyanin (Fremyella diplosiphon) (1cpc.A: 1cpc.A [1cpc.B]) {up down anti alpha + crossed alpha} (1cpc.B: 1cpc.B [1cpc.A]) {up down anti alpha + crossed alpha} 1cpc 1.66 dodecamer (6ab) - 4 chains given [162, 172]; chains B and L have 1 residue different; 6 phycocyanobilins, 2 methyls for gamma-N-methyl asparagines, and 243 waters Pilin (Pseudomonas aeruginosa, Strain K) (1pak: 1pak) {SS rich coil} 1paj NMR fragment - 12 models given [18]; residues 128-144; 1 hydroxide; 1 SS 1pak NMR fragment [18]; average structure; residues 128-144; 1 hydroxide; 1 SS Tissue Plasminogen Activator T-PA Kringle 2 (Homo sapiens) (1tpk.A: 1tpk.A [1kdu] [1pk4] [2hpp.P] [2pf1]) {SS rich anti beta + alpha} 1pk2 NMR fragment [90]; Kringle 2 domain; best structure; 1 6-amino-hex- anoic acid; 3 SSs 1tpk 2.4 monomer (a3) - 3 chains given [88]; DEL1-2; 3 Cl's and 91 waters; 9 SSs Tissue-Like Plasminogen Activator Type 1, F1 (Homo sapiens) (1tpm: 1tpm) {SS rich up down anti beta} 1tpm NMR monomer [50]; minimmized average structure; 2 SSs 1tpn NMR monomer - 28 models given [50]; 2 SSs Plasminogen Activator, Urokinase-Type (Homo sapiens) (1kdu: 1kdu [1tpk.A] [1pk4] [2hpp.P] [2pf1]) {SS rich anti beta + alpha} 1kdu NMR fragment [85]; kringle domain; minimized average structure; 3 SSs Plasminogen Kringle 1 (Homo sapiens) (1pkr: 1pk4 [1kdu] [1tpk.A] [2hpp.P] [2pf1]) {SS rich anti beta} 1pkr 2.48 fragment [82]; 2 Cl-s and 71 waters; 3 SSs Plasminogen Kringle 4 (Homo sapiens) (1pk4: 1pk4 [1kdu] [1tpk.A] [2hpp.P] [2pf1]) {SS rich anti beta} 1pk4 1.9 monomer [79]; 1 sulfate and 96 waters; 3 SSs 2pk4 2.25 monomer [80]; 16-aminohexanoic acid and 106 waters; 3 SSs Plastocyanin (Chlamydomonas reinhardtii) (2plt: 2plt [1aaj] [1paz] [7pcy] [1plc]) {Greek anti beta} [plasto+] 2plt 1.5 monomer [98]; 1 Cu++, 1 Ca++, and 81 waters Plastocyanin (Enteromorpha prolifera) (7pcy: 7pcy [1aaj] [2plt] [1paz] [1plc]) {Greek anti beta} [plasto+] 7pcy 1.8 monomer [98]; 1 Cu and 105 waters Plastocyanin (Phaseolus vulgaris) (9pcy: 1plc [1aaj] [2plt] [1paz] [7pcy]) {Greek anti beta} [plasto+] 9pcy NMR monomer - 16 models given [99]; reduced form; 1 Cu++; multiple models confuse some display programs Plastocyanin (Populus nigra variant italica) (1plc: 1plc [1aaj] [2plt] [1paz] [7pcy]) {Greek anti beta} [plasto] 2pcy 1.8 monomer [99]; apo; pH 6.0; 42 waters 3pcy 1.9 monomer [99]; 1 Hg++ and 59 waters 4pcy 2.15 monomer [99]; pH 7.8; crosslinked with glutaraldehyde; 1 Cu+ and 34 waters 5pcy 1.80 monomer [99]; pH 7.0; 1 Cu+ and 44 waters 6pcy 1.90 monomer [99]; pH 3.8; 1 Cu+ and 48 waters 1plc 1.33 monomer [99]; supersedes 1pcy; pH 6.0; 1 Cu++ and 110 waters 1pnc 1.6 monomer [99]; PROLSQ refinement; 1 Cu++ and 189 waters 1pnd 1.6 monomer [99]; EREF refinement; 1 Cu++ and 171 waters Platelet Factor 4 (Bos taurus) (1plf.A: 1plf.A [1mca.A] [3il8]) {SS rich anti beta + alpha} 1plf 2.2 tetramer (a4) - 4 chains given [72]; 1 tetracyanonickelate anion (Ni(CN)4 --) and 79 waters; 8 SSs Platelet-Derived Growth Factor BB (Homo sapiens) (1pdg.A: 1pdg.A) {SS rich anti beta} 1pdg 3.0 dimer (a2) - 3 chains given [109]; 11 SSs Poliovirus, Type I, Mahoney Strain (Homo sapiens) (2plv.1: 2plv.1 [4rhv.1] [1r1a.1]) {Greek anti beta} [virus] (2plv.2: 2plv.2 [1bbt.2] [1tme.2]) {Greek anti beta} [virus] (2plv.3: 2plv.3 [1bbt.3] [4rhv.3] [1tme.3]) {Greek anti beta} [virus] (2plv.4: 2plv.4) 2plv 2.88 240mer (60abcd) - 4 chains given [302, 272, 238, 69]; 1 myri- state, 1 sphingosine, and 479 waters Polymerase III (Escherichia coli) (2pol.A: 2pol.A) {domain 1: open face anti beta + alpha} {domain 2: open face anti beta + alpha} {domain 3: open face anti beta + alpha} {domain 4: open face anti beta + alpha} 2pol 2.5 dimer? - 2 chains given [366]; beta subunit; 150 waters Polypeptide Chymotrypsin Inhibitor PCI-1 (Solanum suberosum) (4sgb.I: 4sgb.I) {SS rich anti beta} DUP4sgb 2.1 monomer + proteinase B - 2 chains [51, 185] ; 1 Ca++, 2 sulfates, and 179 waters Matrix Porin (Escherichia coli) (1omf: 1omf) {anti beta barrel} 1omf 2.4 trimer? - 1 chain given [340]; membrane protein Phosphoporin (Escherichia coli) (1pho: 1omf) {anti beta barrel} 1pho 3.0 trimer? - 1 chain given [330]; membrane protein Porin (Rhodobacter capsulatus) (2por: 2por) {anti beta barrel} 2por 1.8 trimer (a3) - 1 chain given [301]; membrane protein; 3 Ca++s, 4 N-octyltetraoxyethylenes, and 274 "waters" 3por 2.5 trimer (a3) - 1 chain given [301]; membrane protein; crystal form A'; 1 N-octyltetraoxyethylene, 1 TRIS(hydroxymethyl)-amino- methane, and 77 "waters" Porphobilinogen Deaminase (Escherichia coli) (1pda: 1pda) {domain 1: a/b doubly wound para beta} {domain 2: doubly wound para beta} {domain 3: a/b open face anti beta} 1pda 1.76 monomer? [313]; 1 dipyrromethane covalently attached to C242, 1 acetate, and 249 waters Potato Carboxypeptidase A Inhibitor (Solanum suberosum) (4cpa.I: 4cpa.I) {metal rich anti beta} DUP4cpa 2.5 inhibitor + carboxypeptidase A - 2 chains [38, 307]; supersedes 1cpa; 1 Zn++ Protease Omega (Carica papaya) (1ppo: 9pap [2act]) {domain 1: misc anti alpha + anti beta} [pap] {domain 2: up down anti beta} 1ppo 1.8 monomer [216]; 1 Cys 25 with Hg++ and 133 waters; 3 SSs Protein A (Staphylococcus aureus) (1fc2.C: 1fc2.C) {up down anti alpha} DUP1fc2 2.8 monomer + antibody dimer (a2) - 2 chains given [58, 224]; frag- ment B only; half of Ig given; 1 FUC, 1 GAL, 3 MANs, 4 NAGs, and 1 sulfate Protein C Inhibitor (Homo sapiens) (1pai.A: 1pai.A [1ova.A] [2ach.A] [7api.A] [1hle.A] [1hle.B]) (1pai.B: 1pai.B [2ach.B] [7api.B]) {domain 1: a/b doubly wound anti beta} {domain 2: open face anti beta + alpha + anti beta} 1pai --- monomer (cleaved) - 2 chains given [354, 33]; model 1 2pai --- monomer (cleaved) - 2 chains given [354, 33]; model 2 Protein G (Streptococcus Lancefield Group G and Streptococcus strain GX7805) (1pgx: 1pgx) {domain B2+2igh: open face anti beta + alpha} {domain 2igg: open face anti beta + alpha} 2igg NMR monomer? - 27 models given [64]; 2nd IgG-binding domain 2igh NMR monomer? - 24 models given [61]; 3rd IgG-binding domain; subset of 1pgx sequence 1pgx 1.66 monomer? [83]; B2 domain; 59 waters Protein G (Streptomyces griseus) (2gb1: 1pgx) {open face anti beta + alpha} 1gb1 NMR monomer - 60 models given [56]; B1 domain; multiple models confuse some display programs 2gb1 NMR monomer [56]; B1 domain; restrained minimized average structure Proteinase A (Streptomyces griseus, strain K1) (2sga: 2sga [2alp]) {multiple anti beta} [s_prot] 2sga 1.5 monomer [181]; supersedes 1sga; 220 waters; 2 SSs 3sga 1.8 monomer + ace-PAPF-aldehyde inhibitor - 2 chains given [181, 5]; 1 phenylalaninal and 191 waters; 2 SSs 4sga 1.8 monomer + ace-PAPF inhibitor - 2 chains [181, 5]; 184 waters; 2 SSs 5sga 1.8 monomer + ace-PAPY inhibitor - 2 chains [181, 5]; 1 Na+ and 185 waters; 2 SSs 1sgc 1.8 monomer [181]; 1 chymostatin A; 2 SSs Proteinase B (Streptomyces griseus, strain K1) (3sgb.E: 2sga [2alp]) {multiple anti beta} [s_prot] 3sgb 1.8 monomer + ovomucoid inhibitor - 2 chains [185, 56]; supersedes 2sgb; 182 waters; 5 SSs 4sgb 2.1 monomer + potato inhibitor - 2 chains [185, 51]; 1 Ca++, 2 sul- fates, and 179 waters Proteinase K (Tritirachium album limber) (2pkc: 2pkc [1thm] [1cse.E]) {a/b doubly wound para beta} [sbt] 1pek 2.2 monomer + peptides - 3 chains given [279, 4, 2]; 188 waters; 2 SSs 2pkc 1.5 monomer [279]; 1 Na+ and 194 waters; 2 SSs 2prk 1.5 monomer [279]; pseudodimer in crystal; 2 Ca++s and 178 waters; 2 SSs 3prk 2.2 monomer + inhibitor - 2 chains given [279, 4]; 1 methoxysuccinyl group, 1 methylene, 1 Ca++, and waters; 2 SSs 1ptk 2.4 monomer [279]; 2 Hg++s, 1 Ca++, and 198 waters; 2 SSs Proteinase Inhibitor IIA (Bos taurus) (2bus: 2bus [2ovo] [1hpt] [3sgb.I]) {SS rich anti beta + alpha + coil} 1bus NMR monomer - 5 models given [57]; multiple models confuse some display programs; 3 SSs 2bus NMR monomer [57]; energy minimized structure; 3 SSs Protocatechuate 3,4-Dioxygenase (Pseudomonas aeruginosa) (1pcd.A: 1pcd.A [1pcd.B]) {anti beta} (1pcd.B: 1pcd.B [1pcd.A]) {anti beta} 1pcd 2.8 CA dimer? - 2 chains given [200, 237]; 1 Fe Pseudoazurin (Alcaligenes faecalis, strain S-6) (1paz: 1paz [1aaj] [2plt] [7pcy] [1plc]) {Greek anti beta} [plasto] 1paz 1.55 monomer [123]; oxidized Cu++ at pH 6.8; 93 waters 2paz 2.0 monomer [123]; 1 Cu++ and 89 waters Purine Nucleoside Phosphorylase (Homo sapiens) (1ula: 1ula) {a/b doubly wound para beta} 1ula 2.75 trimer - 1 chain given [289]; supersedes 2pnp; 2 sulfates 1ulb 2.75 trimer - 1 chain given [289]; 1 guanine and 2 sulfates Inorganic Pyrophosphatase (Saccharomyces cerevisiae) (1pyp: 1pyp) {domain 1: anti beta + alpha} {domain 2: anti beta} [pyp] 1pyp 3.0 dimer (a2) - 1 chain given [285] Pyruvate Dehydrogenase Multienzyme Complex (Bacillus stearothermophilus) (1lac: 1lac) {Greek anti beta} 1lab NMR monomer - 11 models given [80]; lipoylated domain of lipoamide acetyltransferase subunit 1lac NMR monomer - [80]; minimized average structure; lipoylated domain of lipoamide acetyltransferase subunit Pyruvate Kinase (Felis domestica) (1pyk: ???) {domain 1: beta} {domain 2: a/b singly wound para beta} [barrel+] {domain 3: a/b beta} 1pyk 2.6 CA tetramer (a4?) - 1 chain given [432]; all residues UNK Pyruvate Oxidase (Lactobacillus plantarum) (1pow.A: 1pow.A) {domain 1: a/b doubly wound anti beta} {domain 2: a/b doubly wound anti beta} {domain 3: a/b doubly wound anti beta} 1pow 2.5 tetramer (a4) - 2 chains given [585]; 2 Mg++s, 2 thiamin diphos- phates, 2 FADs, and 120 waters 1pox 2.1 tetramer (a4) - 2 chains given [585]; P178S, S188N, and A458V mutant; 2 Mg++s, 2 thiamin diphosphates, 2 FADs, 2 glycerols, 2 Na+s, and 739 waters Pyruvoyl-Dependent Histidine Decarboxylase (Lactobacillus sp., strain 30A) (1pya.A: 1pya.A) {domain 1: back to back open face anti beta + alpha} {domain 2: anti alpha + anti beta} 1pya 2.5 dodecamer (6ab) - 6 chains given [81, 228]; chains result from autocatalytic cleavage; 3 pyruvoyl groups and 471 waters c-H-RAS p21 Protein (Homo sapiens) (5p21: 5p21) {a/b doubly wound para beta + anti beta + alpha} 121p 1.54 monomer? [166]; catalytic domain; 1 GTP with O3B replaced by C3B, 1 Mg++, and 195 waters 221p 2.3 monomer? [166]; catalytic domain; D38E mutant; 1 GTP with O3B replaced by N3B, 1 Mg++, and 210 waters 421p 2.2 monomer? [166]; catalytic domain; G12R mutant; 1 GTP with O3B replaced by N3B, 1 Mg++, and 202 waters 521p 2.6 monomer? [166]; catalytic domain; G12V, A59T, A122G mutant; 1 GTP and Mg 621p 2.4 monomer? [166]; catalytic domain; Q61H, A122G mutant; 1 GTP with O3B relplaced by N3B, 1 Mg++, and 226 waters 721p 2.0 monomer? [166]; catalytic domain; Q61L and A122G mutant; 1 GTP with O3B relplaced by N3B, 1 Mg++, and 191 waters 821p 1.5 monomer? [166]; catalytic domain; G12P; 1 GTP with O3B replaced by with O3B relplaced by N3B, 1 Mg++, and 118 waters 5p21 1.35 monomer? [166]; catalytic domain; 1 guanosine-5'-(beta,gamma- imido) triphosphate, 1 Mg++ and 211 waters 1q21 2.2 monomer? [171]; supersedes 2p21; catalytic domain; 1 Mg++ (or Ca++), 1 GDP, and 39 waters 2q21 2.2 monomer? [171]; supersedes 3p21; catalytic domain; G12V mutant; 1 Mg++ (or Ca++), 1 GDP, and 40 waters 4q21 2.2 monomer? [189]; catalytic domain; 1 Mg++ (or Ca++), 1 GDP, and 78 waters 6q21 1.95 monomer? - 4 chains given [171]; catalytic domain; chain C is best ordered; 4 Mg++s (or Ca++s), 4 GDPCPs, and 453 waters Rat Mast Cell Protease II (Rattus rattus) (3rp2.A: 3rp2.A [2cga.A] [3est] [1tgn] [1hf1] [2cp1] [1ppb.H] [1ton] [1sgt] [1hne.E]) {domain 1: Greek anti beta} {domain 2: Greek anti beta} [s_prot+] 3rp2 1.9 monomer - 2 chains given [224]; 123 waters; 6 SSs Rec-A Protein (Escherichia coli) (2reb: 2reb) {domain 1: a/b doubly wound para beta} {domain 2: open face anti beta} {domain 3: crossed alpha + anti beta} {domain 4: alpha} 1rea 2.7 CA monomer? [352]; 1 ADP 2reb 2.3 monomer? [352]; 136 waters Recoverin (Bos taurus) (1rec: 1rec [2sas] [4icb] [1osa] [1rro] [4cpv]) {Greek anti alpha} 1rec 1.9 monomer? [201]; 1 Ca++ and 164 waters Relaxin (Sus scrofa) (1rlx.A: 6rlx.A) (1rlx.B: 6rlx.B) {SS rich anti alpha + anti beta} 1rlx --- tetramer - 2 chains given [22, 30]; non-experimental; based on insulin; 3 SSs 2rlx --- tetramer - 2 chains given [22, 30]; non-experimental; 3 SSs 3rlx --- tetramer - 2 chains given [22, 30]; non-experimental; 3 SSs 4rlx --- tetramer - 2 chains given [22, 30]; non-experimental; 3 SSs Relaxin (Homo sapiens) (6rlx.A: 6rlx.A) (6rlx.B: 6rlx.B) {SS rich crossed alpha + anti alpha + anti beta} 6rlx 1.5 tetramer (a2b2) - 4 chains given [24, 28]; 73 waters; 6 SSs Renin (Homo sapiens) (1rne: 1smr.A [3psg] [1lya.B] [3psg] [1mpp] [2apr]) {domain 1: multiple anti beta} {domain 2: multiple anti beta} [ac_prot] 1bbs 2.8 monomer? [335]; recombinant glycosylated form; 3 SSs 1rne 2.4 monomer? [340]; 1 NAG, 1 transition state analogue CGP38'560, and 138 waters; 3 SSs 2ren 2.5 monomer? [340]; 1 NAG; 3 SSs Renin (Mus musculus) (1smr.A: 1smr.A [3psg] [1lya.B] [3psg] [1mpp] [2apr]) {domain 1: multiple anti beta} {domain 2: multiple anti beta} [ac_prot+] 1smr 2.0 monomer + inhibitor - 2 chains given [335, 9]; inhibitor CH-66; 1 pivalic acid, 1 Leu-hydroxyethylene-Leu and 156 waters; 3 SSs Repressor of Primer (ColE1 ROP) (Escherichia coli) (1rop.A: 1rop.A) {up down anti alpha} 1rop 1.7 dimer (a2) - 1 chain given [63]; 48 waters 1rpr NMR dimer (a2) - 10 models of 2 chains given [63]; multiple models confuse some display programs Retinoic Acid Receptor (Homo sapiens) (1hra: 1hra [1glu.A]) {metal rich anti beta + crossed alpha} 1hra NMR fragment - 15 models given [80]; beta DNA-binding domain; 2 Zn++s Retinol Binding Protein (Bos taurus) (1hbq: 1hbq [1bbp.A] [2apd]) {anti beta barrel} 1erb 1.9 monomer? [183]; 1 N-ethyl retinamide and 160 waters; 3 SSs 1hbp 1.9 monomer? [183]; holo; 1 retinol and 164 waters; 3 SSs 1hbq 1.7 monomer? [183]; apo; 166 waters; 3 SSs Retinol Binding Protein (Homo sapiens) (1rbp: 1hbq [1bbp.A] [2apd]) {up down anti beta} 1brp 2.5 monomer [182]; holo; 1 retinol and 54 waters; 3 SSs 1brq 2.5 monomer [182]; apo; 55 waters; 3 SSs 1rbp 2.0 monomer [182]; 1 retinol and 153 waters; 3 SSs Cellular Retinol Binding Protein II (Escherichia coli) (1opb.A: 1opb.A [1icm] [2hmb] [1mdc]) {anti beta barrel} 1opa 1.9 monomer? - 2 chains given [135]; apo form; 89 waters 1opb 1.9 monomer? - 4 chains given [135]; holo form; 4 retinals and 157 waters Rhinovirus 14 Coat Protein (Homo sapiens) (4rhv.1: 4rhv.1 [2plv.1] [1r1a.1]) {Greek anti beta} [virus] (4rhv.2: 2plv.2 [1bbt.2] [1tme.2]) {Greek anti beta} [virus] (4rhv.3: 4rhv.3 [1bbt.3] [2plv.3] [1tme.3]) {Greek anti beta} [virus] (4rhv.4: 4rhv.4 [1r1a.4]) 240mer (60abcd) - 4 chains given [289, 262, 236, 68]; icosohedral 1hri 3.0 240mer - 4 chains given [289, 262, 236, 68]; 2:I170L strain; (1-[6-(2-chloro-4-methoxyphenoxy)-hexyl]imidazole hydrochloride 1r08 3.0 with antiviral agent (WIN VIII) 1r09 2.9 with antiviral agent (WIN R61837); dimethyl sulfoxide; 198 waters 2r04 3.0 supersedes 1r04; with antiviral agent (WIN IV); 4 waters 2r06 3.0 supersedes 1r06; with antiviral agent (WIN VI); 5 waters 2r07 3.0 supersedes 1r07; with antiviral agent (WIN VII) 4rhv 3.0 supersedes 2rhv; 274 waters 2rm2 3.0 supersedes 1rm2; with antiviral agent (WIN II); 2 waters 1rmu 3.0 1:C199Y mutant; 1 Tris+ and 261 waters 2rmu 3.0 1:V188L mutant; 272 waters 2rr1 3.0 supersedes 1rr1; with antiviral agent (WIN I[R]); 7 waters 2rs1 3.0 supersedes 1rs1; with antiviral agent (WIN I[S]); 8 waters 2rs3 3.0 supersedes 1rs3; with antiviral agent (WIN III[S]); 4 waters 2rs5 3.0 supersedes 1rs5; with antiviral agent (WIN V[S]); 2 waters Rhinovirus Serotype 1A Coat Protein (Homo sapiens) (1r1a.1: 1r1a.1 [2plv.1] [4rhv.1]) {Greek anti beta} [virus] (1r1a.2: 2plv.2 [1bbt.2] [1tme.2]) {Greek anti beta} [virus] (1r1a.3: 4rhv.3 [1bbt.3] [1tme.3] [2plv.3]) {Greek anti beta} [virus] (1r1a.4: 2plv.4) {coil} 1r1a 3.2 240mer (60abcd) - 4 chains given [287, 263, 238, 44]; icoso- hedral; 1 sucrose and 274 waters Rhodanese (Bos taurus) (1rhd: 1rhd) {domain 1: 1-159: a/b doubly wound para beta} {domain 2: 152-293: a/b doubly wound para beta} [rhd] 1rhd 2.5 monomer [293]; S bonded to SG of C247 Ribonuclease A (Bos taurus) (7rsa: 7rsa) {SS rich a/b multiple anti beta} [rsa] 2aas NMR monomer - 32 models given [124]; 4 SSs 1rar 1.9 monomer [123]; 1 acetylaminoethyl naphthylamine sulfonate, 3 Cl-s, and 104 waters; 4 SSs 1ras 1.7 monomer [123]; ammonium sulfate crystal type; 1 acetylaminoethyl naphthylamine sulfonate and 100 waters; 4 SSs 1rat 1.5 monomer [124]; temp: 98K 2rat 1.5 monomer [124]; temp: 130K 3rat 1.5 monomer [124]; temp: 160K 4rat 1.5 monomer [124]; temp: 180K 5rat 1.5 monomer [124]; temp: 220K 6rat 1.5 monomer [124]; temp: 240K 7rat 1.5 monomer [124]; temp: 260K 8rat 1.5 monomer [124]; temp: 300K 9rat 1.5 monomer [124]; temp: 320K 1rbb 2.5 monomer - 2 chains given [124]; B 1rbc 2.0 monomer (cleaved, ab) - 2 chains given [16, 104]; M13A mutant; 1 sulfate, 1 terminal amide, and 56 waters; 4 SSs 1rbd 1.7 monomer (cleaved, ab) - 2 chains given [16, 104]; M13ABA mutant; 1 ABA, 1 terminal amide, 1 sulfate, and 57 waters; 4 SSs 1rbe 1.75 monomer (cleaved, ab) - 2 chains given [16, 104]; M13F mutant; 1 terminal amide, 1 sulfate, and 63 waters; 4 SSs 1rbf 1.8 monomer (cleaved, ab) - 2 chains given [16, 104]; M13G mutant; 1 terminal amide, 1 sulfate, and 62 waters; 4 SSs 1rbg 1.8 monomer (cleaved, ab) - 2 chains given [16, 104]; M13I mutant; 1 terminal amide, 1 sulfate, and 57 waters; 4 SSs 1rbh 1.7 monomer (cleaved, ab) - 2 chains given [16, 104]; M13L mutant; 1 terminal amide, 1 sulfate, and 58 waters; 4 SSs 1rbi 1.8 monomer (cleaved, ab) - 2 chains given [16, 104]; M13V mutant; 1 terminal amide, 1 sulfate, and 60 waters; 4 SSs 3rn3 1.45 monomer [124]; supersedes 1rn3; 1 sulfate anion and 107 waters; 4 SSs 1rnc 1.5 monomer [124]; 1 cytidylyl-2'5'-phosphoryl guanosine, 1 sulfate, and 30 waters; 4 SSs 1rnd 1.5 monomer [124]; 1 deoxycytidylyl-3',5'-guanosine, 1 sulfate, and 96 waters; 4 SSs 2rns 1.6 monomer (cleaved, ab) - 2 chains given [20, 104]; S; supersedes 1rns; pH 4.75; 1 sulfate and 83 waters; 4 SSs 1rnu 1.6 monomer [124]; S; pH 5.5; 1 sulfate and 88 waters; 4 SSs 1rnv 1.6 monomer [124]; S; pH 4.75; 1 sulfate and 70 waters; 4 SSs 1rob 1.6 monomer [124]; 1 cytidine 2'-monophosphate and 101 waters; 4 SSs 5rsa 2.0 monomer [124]; joint x-ray & neutron; supersedes 4rsa; 1 phos- phate and 128 deuterated waters; 4 SSs 6rsa 2.0 monomer [124]; joint x-ray & neutron; 1 uridine vanadate and 128 deuterated waters; 4 SSs 7rsa 1.26 monomer [124]; phosphate-free; joint x-ray & neutron; 1 2-methyl- 2-propanol and 189 deuterated waters; 4 SSs 8rsa 1.8 monomer (a2) - 2 chains given [124]; phosphate-free; 2 N-acetyl- deoxythymidines and 246 waters; 8 SSs 9rsa 1.8 dimer (a2) - 2 chains given [124]; phosphate-free; 2 N-acetyl- deoxyuridines and 181 waters; 8 SSs 1rsm 2.0 monomer [124]; 1 dinitrophenylene crosslinking 7 and 41; 75 waters; 4 SSs 1rta 2.5 monomer + nucleotide - 2 chains given [124, 4]; nucleotide is TTTT; 4 SSs 1rtb 2.5 monomer [124]; 4 SSs 1srn 1.8 monomer (cleaved, ab) - 2 chains given [118, 14]; semi-synthetic; 1 sulfate and 115 waters; 4 SSs Ribonuclease BS (Bos taurus) (1bsr.A: 7rsa) {misc anti beta + alpha} 1bsr 1.9 dimer (a2) - two chains given [124]; 7 sulfates and 113 waters; 10 SSs Ribonuclease F1 (Fusarium moniliforme) (1fus: 9rnt) {open face anti beta + alpha} 1fus 1.3 monomer [106]; 107 waters; 2 SSs 1fut 2.0 monomer [106]; 1 2GP and 46 waters; 2 SSs Ribonuclease H (Escherichia coli) (2rn2: 2rn2) {a/b doubly wound anti beta + crossed alpha} 1goa 1.9 monomer [156]; Ins(80G81) mutant; 92 waters 1gob 2.0 monomer [155]; G77A mutant; 114 waters 1goc 2.0 monomer [155]; G77A and Ins(80G81) mutant; 87 waters 1lav 1.8 monomer [155]; V74L mutant; 117 waters 1law 1.8 monomer [155]; V74I mutant; 111 waters 1rbr 1.8 monomer [155]; H62P mutant; 116 waters 1rbs 1.8 monomer [155]; H62A mutant; 110 waters 1rbt 1.8 monomer [155]; K95G mutant; 121 waters 1rbu 1.8 monomer [155]; K95N mutant; 111 waters 1rbv 1.8 monomer [155]; K95A mutant; 104 waters 1rda 2.15 monomer [155]; D10N mutant; 100 waters 1rdb 1.9 monomer [155]; E48Q mutant; 97 waters 1rdc 2.3 monomer [155]; D70N mutant; 121 waters 1rdd 2.8 monomer [155]; HI; 1 Mg++ and 35 waters 1rnh 2.0 monomer [155]; 4 selenomethionines in place of methionines, 1 sulfate, and 86 waters 2rn2 1.48 monomer [155]; 225 waters Ribonuclease H (Thermus thermophilus, HB8) (1ril: 2rn2) {domain 1: a/b doubly wound anti beta + para beta + anti alpha} 1ril 2.8 monomer [166] Ribonuclease Ms (Aspergillus saitoi) (1rds: 9rnt) {open face anti beta + alpha} 1rds 1.8 monomer [105]; 1 2'-fluoroguanylyl-(3'-5')-cytidine and 31 waters; 2 SSs 1rms 1.9 monomer [105]; 1 3'-guanylic acid and 24 waters; 2 SSs Ribonuclease Sa (Streptomyces aureofaciens) (1sar.A: 1sar.A) {open face anti beta + alpha} 1gmp 1.7 monomer - 2 chains given [96]; 2 2GPs, 1 sulfate, and 492 waters; EMBL data used; 2 SSs 1gmq 1.8 monomer - 2 chains given [96]; 1 sulfate and 423 waters; data from synchrotron and Hamburg imaging plate; 2 SSs 1gmr 1.77 monomer - 2 chains given [96]; 2 2GPs, 1 sulfate, and 388 waters; UCLA data used; 2 SSs 1sar 1.8 monomer - 2 chains given [96]; 1 sulfate and 240 waters; 2 SSs 2sar 1.8 monomer - 2 chains given [96]; 1 3'-guanylic acid (GMP), 2 sul- fates, and 222 waters; 2 SSs Ribonuclease T1 (Aspergillus oryzae) (9rnt: 9rnt) {open face anti beta + alpha} [rnt] 2aad 2.0 monomer - 2 chains given [104]; isozyme 2' - H40K mutant; 2 2GPs, 2 Ca++s, and 239 waters; 4 SSs 2aae 1.8 monomer [104]; isozyme 2' - H40K mutant; 1 Ca++, 1 phosphate, and 116 waters; 2 SSs 1lra 1.9 monomer [104]; E58A mutant; 1 2GP, 1 Na+ and 90 waters; 2 SSs 1rga 1.7 monomer [104]; Q25K variant; 1 GMP, 1 Ca++, and 142 waters; 2 SSs 1rgc 2.0 monomer - 2 chains given [104]; Q25K variant; 2 GMPs, 2 Ca++s, and 180 waters; 4 SSs 1rgk 1.87 monomer [104]; E46Q mutant; 2'AMP, 1 Ca++, and 86 waters; 2 SSs 1rgl 2.0 monomer [104]; E46Q mutant; 2GP, 1 Ca++, and 81 waters; 2 SSs 1rn1 1.84 monomer - 3 chains given [104]; K25Q, 25Q variant; 3 sulfates and 179 waters; 6 SSs 1rn4 1.8 monomer [104]; H92A mutant; 1 Ca++ and 82 waters; 2 SSs 1rnt 1.9 monomer [104]; 1 2GP and 91 waters; 2 SSs 2rnt 1.8 monomer [104]; 1 guanylyl-2'5'-guanosine, 1 Ca++, and 105 waters; 2 SSs 3rnt 1.8 monomer [104]; 1 Ca++, 1 vanadate, and 162 waters; 2 SSs 4rnt 2.2 monomer [104]; H92A mutant; 70 waters; 2 SSs 5rnt 3.2 monomer [104]; 1 guanosine-3'5'-bisphosphate; 83 waters; 2 SSs 6rnt 1.8 monomer [104]; 1 2'-adenylic acid, 1 Ca++, and 104 waters; 2 SSs 7rnt 1.9 monomer [104]; Y45W mutant; 1 2'-adenylic acid, 1 Ca++, and 75 waters; 2 SSs 8rnt 1.8 monomer [104]; 1 Zn++ and 104 waters; 2 SSs 9rnt 1.5 monomer [104]; 1 Ca++ and 121 waters; 2 SSs Protein R2 of Ribonucleotide Reductase (Escherichia coli) (1rib.A: 1rib.A) {up down anti alpha} 1mrr 2.5 dimer? (a2) - 2 chains given [375]; 4 Mn++s, 13 Hg++s, and 233 waters; 1 SS 1rib 2.2 dimer? (a2) - 2 chains given [375]; 2 mu-oxo-diirons and 325 waters 1rnr 2.5 dimer? (a2) - 2 chains given [375]; F208Y mutant, converted to dihydroxy phenylalanine; 4 hydroxides, 4 Fe+++s, 14 Hg++s, and 137 waters D-Ribose Binding Protein (Escherichia coli, K12) (1dri: 1dri [1gca]) {domain 1: a/b doubly wound para beta} {domain 2: a/b doubly wound para beta} [binding+] 1dri 1.7 monomer [271]; 1 ribose and 216 waters Ribosomal Protein S5 (Bacillus stearothermophilus) (1pkp: 1pkp) {domain 1: a/b open face anti beta} {domain 2: a/b open face anti beta} 1pkp 2.8 monomer [150] Ribosomal Protein S17 (Bacillus stearothermophilus) (1rip: 1rip) {misc anti beta} 1rip NMR monomer? - 6 models given [81] 5S Ribosomal RNA (Escherichia coli) 1elh NMR fragments - 2 chains given [12, 13] 5S Ribosomal RNA (Xenopus laevis) 1rrn --- monomer [118]; non-experimental model Ribulose-1,5-Bisphosphate Carboxylase/Oxygenase (RUBISCO) (Nicotiana tabacum) (3rub.L: 3rub.L [5rub.A]) {domain 1: open face anti beta + alpha} {domain 2: a/b singly wound para beta} (3rub.S: 3rub.S) {a/b doubly wound anti beta} 1rlc 2.7 dimer (ab) - 2 chains given [477, 123]; 1 2-carboxy-D-arabinitol 1,5-bisphosphate (transition state analogue); 1 SS 3rub 2.0 dimer (ab) - 2 chains given [477, 123]; form III; 3 sulfates and 216 waters; 1 SS 4rub 2.7 dimer (ab) - 8 chains given [477, 123]; form IV; A:M405G, S:E88G variant; 4 carboxylic groups on A:K201s, 4 2-carboxyarabinitol- 1,5-biphosphates, and 4 Mg++s; 10 SS Ribulose-1,5-Bisphosphate Carboxylase/Oxygenase (RUBISCO) (Rhodospirillum rubrum) (5rub.A: 5rub.A [3rub.L]) {domain 1: open face anti beta + alpha} {domain 2: a/b singly wound para beta} 1rba 2.6 dimer (a2) - 2 chains given [466]; D193N mutant; 110 waters 5rub 1.7 dimer (a2) - 2 chains given [490]; fusion protein with 24 residues of beta galactosidase at N-terminus; supersedes 2rub; 736 waters 9rub 2.6 dimer (a2) - 2 chains given [466]; 2 carboxylic groups on K191s, 2 ribulose-1,5-bisphosphates, and 2 Mg++s 1rus 2.9 dimer (a2) - 2 chains given [490]; fusion protein as 5rub; 2 3-phosphoglycerates 2rus 2.3 dimer (a2) - 2 chains given [490]; fusion protein as 5rub; 2 carbamyl activator groups, 2 Mg++s, and 714 waters Ribulose-1,5-Bisphosphate Carboxylase/Oxygenase (RUBISCO) (Spinacia oleracia) (8rub.L: 3rub.L [5rub.A]) {domain 1: open face anti beta + alpha} {domain 2: a/b singly wound para beta} (8rub.S: 3rub.S) {a/b doubly wound anti beta} 8rub 2.4 16mer? (a8b8) - 2 chains given [123, 475]; 1 Mg++, 1 carboxylic group (on Lys 201), and 1 2-carboxyarabinitol-1,5-bisphosphate RNA (Synthetic) 1rna 2.25 dimer (a2) - 2 chains given; UUAUAUAUAUAUAA; 91 waters RNA 5'-UGGGGU-3' (Synthetic) 1rau NMR tetramer (a4) - 1 model of 4 chains given RNA, Group I Introns of Large Ribosomal Precursor RNA (Tetrahymena thermophila) 1ipt --- oligomer - 7 chains given [5, 13, 22, 18, 31, 19, 10]; non-ex- perimental model; core structure Ricin (Ricinus communis) (1rtc: 1rtc) {domain 1: a/b open face misc beta + anti alpha} {domain 2: anti alpha + anti beta} (2aai.B: 2aai.B) {domain 1: 1-139: multiple anti beta} {domain 2: 140-262: multiple anti beta} 2aai 2.5 dimer (ab) - 2 chains given [267, 262]; 2 GALs, 2 GLCs, 6 MANs, 4 NAGs, and 123 waters; 5 SSs 1apg 3.0 monomer + dinucleotide - 2 chains given [267, 2]; chain A only; 1 adenyl-3'-5' guanosine 1fmp 2.8 dimer (ab) - 1 chain given [267]; chain A only; 1 formycin mono- phosphate 1rtc 2.3 dimer (ab) - 1 chain given [268]; chain A only; 48 waters Rous Sarcoma Virus Protease (Rous Sarcoma virus, strain PR-C) (2rsp.A: 2rsp.A) {Greek anti beta + anti beta} [virus_prot] 2rsp 2.0 dimer (a2) - 2 chains given [124]; 252 waters; res 82 L vs. V in 1mvp, otherwise identical RP 71955 (Actinomycetes, strain sp9440) (1rpb: 1rpb) {SS rich anti beta} 1rpb NMR monomer [21]; tricyclic peptide active against HIV-1; minimized mean structure; 2 SSs 1rpc NMR monomer - 20 models given [21]; tricyclic peptide active against HIV-1; SA structures; 2 SSs each Rubredoxin (Clostridium pasteurianum) (5rxn: 8rxn.A [6rxn]) {metal rich anti beta} [rdx] 4rxn 1.2 monomer [54]; oxidized; unconstrained; supersedes 2rxn; 1 Fe+++ and 127 waters 5rxn 1.2 monomer [54]; oxidized; constrained; supersedes 2rxn; 1 Fe+++ and 102 waters Rubredoxin (Desulfovibrio desulfuricans, strain 27774) (6rxn: 6rxn [8rxn.A]) {metal rich anti beta} [rdx] 6rxn 1.5 monomer [46]; 1 Fe and 121 waters Rubredoxin (Desulfovibrio gigas) (1rdg: 8rxn.A [6rxn]) {metal rich anti beta} [rdx] 1rdg 1.4 monomer [53]; oxidized; 1 Fe+++ and 117 waters Rubredoxin (Desulfovibrio vulgaris) (7rxn: 8rxn.A [6rxn]) {metal rich anti beta} [rdx] 7rxn 1.5 monomer [52]; supersedes 3rxn; 1 Fe+++, 1 sulfate, and 180 waters 8rxn 1.0 monomer [52]; 1 Fe++, 1 sulfate, and 102 waters Rubredoxin (Pyrococcus furiosus) (1caa: 8rxn.A [6rxn]) {metal rich anti beta} [rdx+] 1caa 1.8 monomer [53]; oxidized; 1 Fe+++ and 61 waters 1cad 1.8 monomer [53]; reduced; 1 Fe+++ and 36 waters 1zrp NMR monomer - 40 models given [53]; 1 Zn++ Sarcoplasmic Calcium-Binding Protein (Brancheostoma lanceolatum) (2sas: 2sas [4icb] [1osa] [1rro] [4cpv] [1rec]) {misc anti alpha} see 3cln 2sas 2.4 monomer? [185]; isotype II; 3 Ca++s and 1 water; 1 SS; compact form Sarcoplasmic Calcium-Binding Protein (Nereis diversicolor) (2scp.A: 2scp.A) {misc anti alpha} see 3cln 2scp 2.0 monomer - 2 chains given [174]; 6 Ca++s and 213 waters Satellite Tobacco Necrosis Virus (STNV) (2stv: 2stv) {Greek anti beta} [virus] 2stv 2.5 60mer (a60) - 1 chain given [195]; 3 Ca++s and 158 waters Scorpion Neurotoxin Variant 3 (Centruroides sculpturatus Ewing) (2sn3: 2sn3) {SS rich anti beta + alpha} [sn3] 2sn3 1.2 monomer [65]; supersedes 1sn3; 1 2-methyl-2,4-pentanediol and 125 waters; 4 SSs Scorpion Toxin (Androctonus mauretanicus mauretanicus) (1pnh: 1pnh) {SS rich anti beta + alpha} zinc finger-like? 1pnh NMR monomer - 25 models given [31]; 3 SSs Sendai Virus Nucleoprotein (SEV-9) (1vab.P: 1vab.P) {coil} DUP1vab 2.5 fragment + microglobulin + MHC - 3 chains given [9, 99, 274]; 91 waters; 3 SSs Serine Carboxypeptidase II (Triticum vulgaris) (3sc2.A: 3sc2.A) {domain 1: a/b doubly wound para beta} {domain 2: up down anti alpha} (3sc2.B: 3sc2.B) {a/b doubly wound anti beta} 3sc2 2.2 dimer (ab) - 2 chains given [259, 152]; supersedes 2sc2; 6 NAGs, 2 MANs, 2 FUCs, and 197 waters; 3 SSs Seryl-tRNA Synthetase (Thermus thermophilus, strain HB27) (1sry.A: 1sry.A) {domain 1: up down anti alpha} {domain 2: open face anti beta + anti alpha} 1sry 2.5 dimer? (a2) - 2 chains given [421]; 190 waters Sialidase (Salmonella typhimurium LT2) (1sim: 1sim) {6 X 3-4 anti beta wheel} 1sil 2.2 monomer? [381]; 1 2-deoxy-2,3,-dehydro-N-acetyl-neuraminic acid, and 140 waters; 1 SS 1sim 2.0 monomer? [381]; 95 waters; 1 SS Silk Fibroin (Bombyx mori) (1slk.A: 1slk.A) {multiple anti beta} (1slk.F: 1slk.F) {multiple anti beta} 1slk --- multimer - 15 chains given [8]; non-experimental; form I; 8 N- methylamide 2slk --- multimer - 15 chains given [8]; non-experimental; form II; 15 N- methyl amines Simian Immunodeficiency Virus Protease (Simian Immunodeficiency Virus, MAC251) (1siv.A: 2mip.A [5hvp.A]) {Greek anti beta + anti beta} [virus_prot] 1siv 2.5 dimer? (a2) - 2 chains given [99]; 1 ala-ala-phe-psh((S)-CHOH- CH2)-gly-val-val-ome and 34 waters Sindbis Virus Capsid Protein (Sindbis virus) (2snv: 2snv) {domain 1: Greek anti beta} {domain 2: Greek anti beta} 2snv 2.8 dimer (a2) - 1 chain given [151]; core protein 1snw 3.0 dimer (a2) - 2 chains given [151]; core protein Somatotropin (Bos taurus) (1bst: 1huw) {up down anti alpha} 1bst --- monomer? [191]; non-experimental model; 2 SSs Sorbitol Dehydrogenase (Ovis aries) (1sdg: 1sdg [2ohx.A]) {domain 1: 1-174+321-374: a/b doubly wound para beta} {domain 2: 175-320: a/b multiple beta} [nbd+] 1sdg --- monomer? [347]; 1 NAD, 1 Zn, and 1 SOR; non-experimental Southern Bean Mosaic Virus Coat Protein (SBMV) (4sbv.A: 4sbv.A) {Greek anti beta} [virus] 4sbv 2.8 540mer (a540) - 3 chains given [261]; supersedes 3sbv; 3 Ca++s and 34 waters; 3 SSs Alpha Spectrin (Gallus gallus) (1shg: 1shg [1shf.A] [1hsp]) {Greek anti beta} 1shg 1.8 monomer [62]; SH3 domain Staphylococcyl Nuclease (Staphylococcus aureus) (2sns: 2sns) {Greek anti beta + anti alpha} [sns] 1kaa 1.9 monomer [136]; K116A mutant; FOGGI strain; 63 waters 1kab 1.8 monomer [136]; K116G mutant; FOGGI strain; 60 waters 1snc 1.65 monomer [149]; 1 3',5'-deoxythymidine bisphosphate; 1 Ca++ and 82 waters; 3 residues differ from 2sns 1snm 1.74 monomer [149]; E43D mutant; 1 3',5'-deoxythymidine bisphosphate, 1 Ca++, and 60 waters 2snm 1.97 monomer [149]; V66K mutant; 1 2'-deoxythymidine 3',5'-diphos- phate, 1 Ca, and 41 waters 2sns 1.5 monomer [149]; supersedes 1sns; 1 2'deoxy-3'5'-diphosphothymi- dine; 1 Ca++ 1sty 1.67 monomer [150]; Ins(126G127) mutant; 1 deoxythymidine-3'5'-bis- phosphate, 1 Ca++, and 147 waters Streptavidin (Streptomyces avinidii) (1pts.A: 1pts.A) {up down anti beta} 1pts 2.0 monomer? + peptide (2a + p) - 3 chains given [121, 7]; 241 waters 1stp 2.6 fragment [159]; 1 biotin and 84 waters Streptomyces Subtilisin Inhibitor (Streptomyces albogriseolus, S-3253 and Streptomyces lividans) (2ssi: 2ssi) {SS rich anti beta + alpha} [ssi] DUP2sic 1.8 dimer + protease (i2 + a + a) - 2 chains given [107, 275]; super- sedes 1sic; inhibitor is a dimer & binds 2 subtilisins; 2 Ca++s and 258 waters; 2 SSs DUP3sic 1.8 inhibitor + subtilisin BPN' (a + a + i2) - 2 chains given [107, 275]; M73K mutant; lividans; inhibitor is a dimer & binds 2 sub- tilisins; 2 Ca++s and 273 waters; 2 SSs DUP5sic 2.2 monomer? + protease (i + a) - 2 chains given [107, 275]; M70G, M73K mutant; 2 Ca++s and 288 waters; 2 SSs 2ssi 2.6 dimer (a2) - 1 chain given [113]; supersedes 1ssi; 2 SSs DUP2tld 2.6 dimer + protease (i2 + a + a) - 2 chains given [110, 223]; inhibitor is a dimer & binds 2 trypsins; M70G and M73K mutant; 8 SSs Subtilisin BL (Bacillus lentus) (1st3: 1cse.E [1thm] [2pkc]) {a/b doubly wound para beta + anti beta} 1st3 1.4 monomer? [269]; 2 Ca++s and 157 waters Subtilisin BPN (Novo) (Bacillus amyloliquefaciens and Bacillus subtilis) (2st1: 1cse.E [1thm] [2pkc]) {a/b doubly wound para beta} [sbt] 1s01 1.7 monomer [275]; M50F, N76D, G169A, Q206C, Y217K, & N218S mutant; residue 206 may be persulfide; 2 isopropyl alcohols, 1 Ca, and 215 waters 1s02 1.9 monomer [275]; Q19E and Q217E mutant; inhibited, but inhibitor not modeled in; 2 Ca, 1 sulfate, and 118 waters 1sbn 2.1 monomer + L45R mutant Eglin-C inhibitor - 2 chains given [274, 70]; 2 Ca++s and 316 waters 1sbt 2.5 monomer [275]; BPN - P56N, N57P, D61N, S77A, A78S, D86A, A87D, S147T, T148S, and Q250E; 17 waters 2sbt 2.8 monomer [275]; BPN - P56N, N57P, D61N, S77A, A78S, D86A, A87D, S147T, T148S, and Q250E; 1 acetone and 10 waters 1sib 2.4 monomer + inhibitor (a + i) - 2 chains given [275, 70]; mutant inhibitor (I:R53K); 2 Ca++s and 195 waters 2sic 1.8 monomer + inhibitor (a + a + i2) - 2 chains given [275, 107]; BPN'; supersedes 1sic; inhibitor is dimer & binds 2 subtilisins; 2 Ca++s and 258 waters; 2 SSs 3sic 1.8 monomer + Streptomyces subtilisin inhibitor (a + a + i2) - 2 chains given [275, 107]; BPN'; M73K inhibitor is a dimer & binds 2 subtilisins; 2 Ca++s and 273 waters; 2 SSs 5sic 2.2 monomer + Streptomyces subtilisin inhibitor (a + i) - 2 chains given [275, 107]; BPN'; M70G, M73K inhibitor; 2 Ca++s and 288 waters; 2 SSs 2sni 2.1 monomer + chymotrypsin inhibitor - 2 chains given [275, 83]; E251Q; 2 Ca++s and 168 waters; BPN' 2st1 1.8 monomer [275]; BPN'; 2 Ca++s, 1 sulfate, and 154 waters 1st2 2.0 monomer [275]; BPN'; peroxide inactivated - 3 mets oxidized; 2 Ca++s, 1 sulfate, and 116 waters; 10 residues differ from 1sbt 1sub 1.75 monomer [275]; N218S and S221C mutant; 2 oxygens bound to SGs, 1 Ca++, 1 K+, 1 acetone, and 152 waters 1suc 1.80 monomer [266]; M50P, Y217K, N218S, S221C, and DEL(75-83) mutant; 2 oxygens bound to CGs, 1 K+, 1 acetone, and 165 waters 1sud 1.90 monomer [275]; M50P, Y217K, N218S, S221C mutant; 2 oxygens bound to CGs, 2 Ca++s, 1 K+, 1 acetone, and 176 waters Subtilisin Carlsberg (Bacillus subtilis and Bacillus licheniformis) (1cse.E: 1cse.E [1thm] [2pkc]) {a/b doubly wound para beta + anti beta} [sbt] 1cse 1.2 monomer + inhibitor Eglin-C - 2 chains given [274, 71]; 2 Ca++s and 432 waters 1sbc 2.5 monomer [275]; 1 Ca++ 1sca 2.0 monomer [274]; aqueous form; 2 Ca++s, 1 Na+, and 126 waters 1scb 2.3 monomer [274]; acetonitrile soaked crystals; 1 Ca++, 12 aceto- nitriles, and 99 waters 1scd 2.3 monomer [274]; 2 Ca++s and 114 waters; crystals crosslinked with glutaraldehyde 2sec 1.8 monomer + inhibitor N-Acetyl-Eglin-C - 2 chains given [274, 71]; 3 Ca++s and 170 waters 1sel 2.0 monomer - 2 chains given [274]; A:221 and B:221 are seleno- cysteines; 2 seleninic acids, 4 Ca++s and 121 waters Sulfate Binding Protein (Salmonella typhimurium) (1sbp: 1sbp) {domain 1: a/b doubly wound para beta} {domain 2: a/b misc anti beta} 1sbp 1.7 monomer? [310]; 1 sulfate and 138 waters Cu, Zn Superoxide Dismutase (Bos taurus) (2sod.B: 2sod.B) {Greek anti beta} [sod] 1cob 2.0 dimer (a2) - 2 chains given [151]; 2 Cu++s, 2 Co++s, and 199 waters; 2 SSs 1sda 2.5 dimer (a2) - 4 chains given [151]; nitrated at Tyr 108; 4 Zn++s, 4 Cu++s, 4 nitrites, and 4 waters; 4 SSs 2sod 2.0 dimer (a2) - 4 chains given [151]; supersedes 1sod; acetylated; 4 Cu++s, 4 Zn++s, and 4 waters; 4 SSs 3sod 2.1 dimer (a2) - 1 chain given [151]; C6A mutant; acetylated; 1 Cu++ and 1 Zn++; 1 SS Cu, Zn Superoxide Dismutase (Homo sapiens) (1sos.A: 2sod.B) {Greek anti beta} [sod+] 1sos 2.5 dimer (a2) - 10 chains given [153]; C6A and C111S mutant; 10 Cu++s, 10 Zn++s, 2 sulfates, and 499 waters; 10 SSs Cu, Zn Superoxide Dismutase (Saccharomyces cerevisiae) (1sdy.A: 2sod.B) {Greek anti beta} [sod+] 1sdy 2.5 tetramer (a4) - 4 chains given [153]; 4 Cu++s, 4 Zn++s, and 513 waters; 4 SSs Cu, Zn Superoxide Dismutase (Spinacea oleracea) (1srd.A: 2sod.B) {Greek anti beta} [sod+] 1srd 2.0 tetramer? (a4) - 4 chains given [154]; 4 Cu++s, 4 Zn++s, and 104 waters; 4 SSs Iron Superoxide Dismutase (Pseudomonas ovalis) (3sdp.A: 3sdp.A [1abm.A] [3mds.A]) {anti alpha + anti beta} 3sdp 2.1 dimer (a2) - 2 chains given [195]; 2 Fes and 180 waters Mn Superoxide Dismutase (Homo sapiens) (1abm.A: 1abm.A [3sdp.A] [3mds.A]) {open face anti beta + anti alpha} 3mds 1abm 2.2 tetramer (a4) - 2 chains given [198]; 2 Mn++s and 169 waters 1msd 3.2 tetramer (a4) - 2 chains given [198]; 2 Mn+++s Mn Superoxide Dismutase (Thermus thermophilus, strain HB8) (3mds.A: 3mds.A [3sdp.A] [1abm.A]) {open face anti beta + anti alpha} 1abm 3mds 1.8 dimer? (a2) - 2 chains given [203]; 2 Mn++s and 187 waters TATA Binding Protein (Saccharomyces cerevisiae) (1tbp.A: 1tbp.A) {domain 1: 61-165: open face anti beta + alpha} {domain 2: 166-240: open face anti beta + alpha} 1tbp 2.6 dimer? (a2) - 2 chains given [180] Telokin (Meleagris gallopavo) (1tlk: 1tlk) {Greek anti beta} 1tlk 2.8 monomer? [154]; C-terminal domain of myosin light chain kinase; 31 waters Tenascin (Homo sapiens) (1ten: 1ten) {Greek anti beta} 1ten 1.8 fragment [90]; 3rd fibronectin III repeat; 74 waters Transcriptional Elongation Factor SII (TFIIS) (Homo sapiens) (1tfi: 1tfi) {open face anti beta} 1tfi NMR monomer - 12 models given [50]; nucleic-acid binding domain; 1 Zn Yeast Transcription Factor ADR1 (Saccharomyces cerevisiae) (1ard: 1ard [1zaa.C] [1znf]) {anti beta + alpha} finger+ 1ard NMR fragment - 10 models given [29]; N-terminal domain; 1 Zn++ 1are NMR fragment - 10 models given [29]; N-terminal domain; H118A mutant; 1 Zn++ 1arf NMR fragment - 10 models given [29]; N-terminal domain; H118Y mutant; 1 Zn++ Thaumatin I (Thaumatococcus danielli Benth) (1thi: 1thi) {Greek anti beta} 1thi 3.2 CA monomer [207]; 8 SSs Theiler's Murine Encephalomyelitis Virus Coat Protein (Murine Encephalomyelitis Virus, DA strain) (1tme.1: 1tme.1 [2mev.1]) {Greek anti beta} [virus+] (1tme.2: 1tme.2 [1bbt.2] [2plv.2]) {Greek anti beta} [virus+] (1tme.3: 1tme.3 [1bbt.3] [4rhv.3] [2plv.3]) {Greek anti beta} [virus+] (1tme.4: 1bbt.4) {coil} 1tme 2.8 240mer (60abcd) - 4 chains given [274, 267, 236, 71]; DA strain; 327 waters Theiler's Murine Encephalomyelitis Virus Coat Protein (Murine Encephalomyelitis Virus, bean strain) (1tmf.1: 1tme.1 [2mev.1]) {Greek anti beta} [virus+] (1tmf.2: 1tme.2 [1bbt.2] [2plv.2]) {Greek anti beta} [virus+] (1tmf.3: 1tme.3 [1bbt.3] [4rhv.3] [2plv.3]) {Greek anti beta} [virus+] (1tmf.4: 1bbt.4) {coil} 1tmf 3.5 240mer (60abcd) - 4 chains given [274, 267, 232, 31]; bean strain; 1 SS Thermitase (Thermoactinomyces vulgaris) (1thm: 1thm [1cse.E] [2pkc]) {a/b doubly wound para beta + anti beta} [sbt] 1tec 2.2 monomer + inhibitor Eglin C [279, 70]; 2 Ca++s, 1 Na+, and 208 waters 2tec 1.98 monomer + inhibitor Eglin C [279, 70]; residue 199 may be a W; 5 mM Ca; 2 Ca++s, 1 Na+, and 224 waters 3tec 2.0 monomer + inhibitor Eglin C [279, 70]; residue 199 may be a W; 100 mM Ca; 3 Ca++s and 130 waters 1thm 1.37 monomer [279]; 2 Ca++s, 1 Na+, 3 sulfates, and 193 waters Thermolysin (Bacillus thermoproteolyticus) (3tln: 3tln [1ezm]) {domain 1: open face anti beta} {domain 2: Greek anti alpha} [tln] 1thl 1.7 monomer [316]; 1 N-(1-(2(R,S)-carboxy-4-phenylbutyl) cyclopentyl- carbonyl)-(S)-tryptophan, 1 Ca++, 1 Zn++, and 148 waters 3tln 1.6 monomer [316]; supersedes 1tln & 2tln; 4 Ca++s, 1 Zn++, and 173 waters 4tln 2.3 monomer [316]; 1 L-leucyl-hydroxylamine, 4 Ca++s, 1 Zn++, and 150 waters 5tln 2.3 monomer [316]; 1 HONH-benzylmalonyl-L-alanylglycine-p-nitro- anilide, 4 Ca++s, 1 Zn++, and 146 waters 7tln 2.3 monomer [316]; supersedes 6tln; 1 CH2CO(N-OH)leu-OCH3, 4 Ca++s, 1 Zn++, and 166 waters 1tlp 2.3 monomer + inhibitor - 2 chains given [316, 3]; 4 Ca++s, 1 Zn++, 1 alpha-L-rhamnopyranosyloxyhydroxyphosphinyl, and 163 waters 1tmn 1.9 monomer + peptide - 2 chains given [316, 3]; 1 1-carboxy-3- phenyl-propyl, 4 Ca++s, 1 Zn++, and 144 waters 2tmn 1.6 monomer + peptide - 2 chains given [316, 2]; 1 phosphate, 4 Ca++s, 1 Zn++, 1 terminal amide, and 168 waters 3tmn 1.7 monomer + peptide - 2 chains given [316, 2]; 4 Ca++s, 1 Zn++, and 173 waters 4tmn 1.7 monomer + peptide - 2 chains given [316, 4]; 1 carbobenzoxy, 4 Ca++s, 1 Zn++, 1 modified Gly with C=0 replaced by PO2, and 162 waters 5tmn 1.6 monomer + peptide - 2 chains given [316, 4]; 1 carbobenzoxy, 4 Ca++s, 1 Zn++, 1 modified Gly with C=0 replaced by PO2, and 174 waters 6tmn 1.6 monomer + peptide - 2 chains given [316, 4]; 1 carbobenzoxy, 1 modified Gly with C=0 replaced by PO2, 1 modified Leu with N replaced by O, 4 Ca++s, 1 Zn++, and 170 waters 7tmn --- monomer model of substrate [4]; 1 phe with tetrahedral carbonyl carbon Gamma-1-P Thionin (Triticum turgidum) (1gps: 1gps) {SS rich a/b open face anti beta} 1gps NMR monomer - 8 models given [47]; 4 SSs Gamma-1-H Thionin (Triticum turgidum) (1gpt: 1gps) {SS rich a/b open face anti beta} 1gpt NMR monomer - 8 models given [47]; 4 SSs Thioredoxin (Escherichia coli B) (2trx.A: 2trx.A [3trx]) {a/b doubly wound anti + para beta} 1srx 2.8 CA monomer [108]; oxidized; 4 res differ from 1trx and 2trx; 1 SS 1tho 2.3 monomer [109]; Ins(33R34) mutant; 1 Cu++ and 26 waters; 1 SS 2tir 2.0 monomer [108]; K36E mutant; 1 Cu++ and 80 waters; 1 SS 1trx NMR monomer - 10 models given [108]; reduced; multiple models confuse some display programs 2trx 1.68 monomer - 2 chains given [108]; 2 Cu++s, 8 2-methyl-2,4-pentane- diols, and 140 waters; 2 SSs Thioredoxin (Homo sapiens) (3trx: 3trx [2trx.A]) {a/b doubly wound anti + para beta} 3trx NMR monomer [105]; reduced; minimized average structure 4trx NMR monomer - 33 models given [105]; reduced; multiple models confuse some display programs Thioredoxin Reductase (Homo sapiens) (1trb: 1trb) {domain 1: a/b doubly wound para beta var} {domain 2: a/b doubly wound para beta var} 1trb 2.0 monomer [320]; C138S mutant; 1 FAD and 164 waters Thrombin (Bos taurus) (1iht.H: 1ppb.H [2cga.A] [3est] [1tgn] [1hf1] [2cp1] [3rp2.A] [1ton] [1sgt] [1hne.E]) {domain 1: Greek anti beta} {domain 2: Greek anti beta} 1bbr 2.3 monomer + peptide - 10 chains given [49, 150, 109, 11, 49, 259, 11, 49, 259, 11]; 3 complexes - first has epsilon-thrombin [3 chains], others are alpha-thrombin [2 chains]; each thrombin has bound fibrinopeptide I; 706 waters; 12 SSs 1etr 2.2 monomer (cleaved ab) + inhibitor - 3 chains given [49, 259, 3]; 1 (2R,4R)-4-methyl-1-[nalpha-(IRS)-3-methyl-1,2,3,4-tetrahydro- 8-quinolinesulfonyl)-L-arginyl]-2-piperdine carboxylic acid and 152 waters; 4 SSs 1ets 2.3 monomer (cleaved ab) + inhibitor - 3 chains given [49, 259, 4]; 1 nalpha-(2-naphthyl-sulfonyl-glycyl)-DL-amidino-phenylalanyl- piperdine and 228 waters; 4 SSs 1ett 2.5 monomer (cleaved ab) + inhibitor - 3 chains given [49, 259, 3]; 1 nalpha-(4-toluene-sulfonyl)-DL-m-amidino-phenylalanyl-piperdine and 180 waters; 4 SSs 1hrt 2.8 monomer (cleaved, LH) + hirudin inhibitor - 3 chains given [49, 259, 65]; variant 1; 129 waters; 7 SSs 1ihs 2.0 monomer (cleaved, LH) + hirutonin-2 - 3 chains given [36, 259, 22]; 1 propanal link from I:R3 to I:Q49 and 146 waters; 4 SSs 1iht 2.0 monomer (cleaved, LH) + hirutonin-6 - 3 chains given [36, 259, 14]; 1 propanal link from I:R3 to I:FBE4, 2 1-formyl-4-amino-2,3- butene (FBE) and 168 waters; 4 SSs Calcium Prothrombin (Bos taurus) (2pf1: 2pf1 [1kdu] [1tpk.A] [1pk4] [2hpp.P]) {misc anti beta + anti alpha} (2hpp.P: 2hpp.P [1kdu] [1tpk.A] [1pk4] [2pf1]) (SS rich anti beta + coil} DUP2hpp 3.3 fragment + HS thrombin (ab) + inhibitor - 4 chains given [79, 36, 259, 4]; prothrombin fragment 2; 1 methylene and 119 waters; 6 SSs 2pf1 2.2 fragment [156]; prothrombin fragment 1; 164 waters; 4 SSs 2pf2 2.2 fragment [145]; prothrombin fragment 1; 10 gamma-carboxy-glutamic acids, 7 Ca++s, and 144 waters; 5 SSs Prothrombin (Homo sapiens) (2hpq.P: 2hpp.P [1kdu] [1tpk.A] [1pk4] [2pf1]) (SS rich anti beta + coil} DUP2hpq 3.3 peptide + alpha-thrombin (cleaved, LH) + inhibitor - 4 chains given [79, 36, 259, 4]; 1 methylene and 122 waters; 7 SSs Alpha-Thrombin (Homo sapiens) (1ppb.H: 1ppb.H [2cga.A] [3est] [1tgn] [1hf1] [2cp1] [3rp2.A] [1ton] [1sgt] [1hne.E]) (1ppb.L: 1ppb.L) {domain 1: Greek anti beta} {domain 2: Greek anti beta} [s_prot+] 1abi 2.3 monomer (cleaved, LH) + hirulog 3 [36, 259, 20]; 1 beta-homo- arginine, 1 D-phenylalanine, and 246 waters; 4 SSs 1abj 2.4 monomer (cleaved, LH) + peptide [36, 259, 4]; peptide is D-phe- pro-arg chloromethylketone, PPack; 1 methylene and 196 waters; 4 SSs 1dwb 3.18 dimer (ab) + hirudin peptide [36, 259, 11]; 1 benzamidine and 50 waters; 4 SSs 1dwc 3.0 dimer (ab) + hirudin peptide [36, 259, 11]; 1MD-805 and 50 waters; 4 SSs 1dwd 3.0 dimer (ab) + hirudin peptide [36, 259, 11]; 1 N==alpha==-(2- naphthyl-sulfonyl-glycyyl)-(DL)-para-amidinophenylalanyl-piperi- dine and 50 waters ; 4 SSs 1dwe 3.0 dimer (ab) + hirudin peptide + inhibitor [36, 259, 11, 4]; 1 D- Phe-Pro-Arg-chloromethylketone, 1 methylene, and 55 waters; 4 SSs 1fph 2.5 monomer (cleaved, LH) + hirudin + fibrinopeptide - 4 chains given [36, 259, 12, 12]; 1 methylene and 168 waters; 4 SSs 2hat 2.5 monomer (cleaved, LH) + hirugen + FHAM - 4 chains given [36, 259, 10, 6]; 1 sulfonate bound to I:Y63, 1 methyl benzene, 1 amido benzene, 1 fused ring fragment, 1 methyl group, and 172 waters; 4 SSs 1hgt 2.2 monomer (cleaved, LH) + hirugen - 3 chains given [36, 259, 13]; 1 sulfonate and 243 waters; 4 SSs 2hgt 2.2 monomer (cleaved, LH) + hirulog I (cleaved, IJ) [36, 259, 3, 17]; 222 waters; 4 SSs; 4 SSs 3htc 2.3 CA monomer (cleaved, LH) + hirudin variant 2 - 3 chains given [36, 259, 65]; hirudin: variant 2, K47; 7 SSs 4htc 2.3 monomer (cleaved, LH) + hirudin variant 2 - 3 chains given [36, 259, 65]; hirudin: variant 2, K47; 1 NAG and 262 waters; 7 SSs 2hpp 3.3 monomer (cleaved, LH) + inhibitor + bovine prothrombin peptide - 4 chains given [36, 259, 4, 79]; 1 methylene and 119 waters; 6 SSs 2hpq 3.3 monomer (cleaved, LH) + inhibitor + human prothrombin peptide - 4 chains given [36, 259, 4, 79]; 1 methylene and 122 waters; 7 SSs 1ppb 1.9 monomer (cleaved, LH) + peptide - 3 chains given [36, 259, 3]; 1 D-Phe-Pro-Arg, 1 methylene, and 409 waters; 4 SSs 1thr 2.3 monomer (cleaved, LH) + hirullin - 3 chains given [36, 259, 13]; 190 waters; 4 SSs 1ths 2.2 monomer (cleaved, LH) + inhibitor MDL-28050 - 3 chains given [36, 259, 11]; 1 succinic acid, 1 cyclohexane bonded to I:Ala64, and 190 waters; 4 SSs 1tmb 2.3 monomer (cleaved, LH) + hirugen + inhibitor - 4 chains given [36, 259, 13, 7]; 1 2-amino-2hydroxyethyl-tyrosine, 1 sulfonate bound to I:Y63, and 239 waters; 4 SSs Thymidine Phosphorylase (Escherichia coli K12) (1tpt: 1tpt) {domain 1: a/b doubly wound para beta + anti alpha} {domain 2: up down anti alpha} 1tpt 2.8 CA dimer - 1 chain given [440]; 1 sulfate and 1 thymine Thymidylate Synthase (Escherichia coli) (2tsc.A: 2tsc.A) {a/b open face anti beta + anti alpha + anti beta} 2bbq 2.3 dimer (a2) - 2 chains given [264]; 2 UMPs, 2 10-parpargyl-5,8-di- deazafolate-4(GLU) and 104 waters 2tsc 1.97 dimer (a2) - 2 chains given [264]; 2 UMPs, 2 10-propargyl-5,8-di- deazafolate, and 198 waters 3tms 2.1 dimer (a2) - 1 chain given [264]; 1 phosphate and 11 waters; 1 residue differs from 2tsc Thymidylate Synthase (Lactobacillus casei) (4tms: 2tsc.A) {domain 1: misc anti alpha} {domain 2: open face anti beta + alpha} {domains 3,4: anti beta} 1tda 3.09 dimer? - 1 chain given [316]; V316- deletion mutant; 1 phosphate and 37 waters 1tdb 2.65 dimer? - 1 chain given [316]; V316- deletion mutant; 1 5-fluoro UMP and 41 waters 1tdc 2.65 dimer? - 1 chain given [316]; V316- deletion mutant; 1 UMP 2tdd 2.7 dimer? - 1 chain given [316]; V316- deletion mutant; 1 5-fluoro UMP and 1 5-hydroxymethylene tetrahydrofolate, and 9 waters 1tdm 2.55 monomer? [316]; 1 UMP and 33 waters 1thy 2.9 dimer? - 1 chain given [316]; form I crystals; 1 UMP and 30 waters 4tms 2.35 dimer? - 1 chain given [316]; 1 phosphate and 39 waters Tobacco Mosaic Virus (TMV vulgare strain) (2tmv.P: 2tmv.P) {up down anti alpha + anti beta + coil} [tmv] 2tmv 2.9 2130mer (a2130) - 1 chain given [158]; 1 RNA [GAA]; 1 Ca and 74 waters Tomato Bushy Stunt Virus (TBSV) (2tbv.A: 2tbv.A) {Greek anti beta} [virus] 2tbv 2.9 180mer (a180) - 3 chains given [387]; 6 Ca+s Tonin (Rattus rattus) (1ton: 1ton [2cga.A] [3est] [1tgn] [1hf1] [2cp1] [1ppb.H] [3rp2.A] [1hne.E] [1sgt]) {domain 1: Greek anti beta} {domain 2: Greek anti beta} [s_prot] 1ton 1.8 monomer [235]; 1 Zn++ and 149 waters; 5 SSs Delta-Toxin or Delta Hemolysin (Staphylococcus aureus and Synthetic) (2dtb: 2dtb) {alpha} (1dhl.A: 1dhl.A) 1dhl --- dimer (a2) - 2 chains given [26]; non-experimental model 2dhl --- dimer (a2) - 2 chains given [26]; non-experimental model 3dhl --- dimer (a2) - 2 chains given [26]; non-experimental model 1dtc NMR monomer? - 12 models given [27]; acetylated 2dtb NMR monomer? - 9 models given [26] Toxin Alpha (Naja nigricollis) (1nea: 3ebx [1cdt.A] [1nbt.A] [2abx.A] [2ctx] [1fas]) {SS rich anti beta} [tox+] 1nea NMR monomer? - 8 models given [61]; multiple models confuse some display programs; 4 SSs Transcription Factor LFB1 (Rattus rattus) (1lfb: 1lfb) {alpha} 1lfb 2.8 monomer? [99]; homeodomain Transfer RNA Gln (Escherichia coli) DUP1gsg 2.8 CA tRNA + synthetase (s + a) - 2 chains given [75, 553] Transfer RNA Yeast Phe (Saccharomyces cerevisiae) 1tn1 3.0 monomer [76]; pH 7.4; 3 Pb++s; no coordinates except for Pbs 1tn2 3.0 monomer [76]; pH 5.0; 3 Pb++s, 1 spermine, 5 Mg++s, and 108 waters 4tna 2.5 monomer [76]; supersedes 3tna; 1 Y-base and 4 Mg++s 6tna 2.7 monomer [76]; supersedes 5tna; 1 Y-base, 4 Mg++s and 64 waters 1tra 3.0 monomer [76]; supersedes 8tna; 1 Y-base, 5 Mg++s and 110 waters 2tra 3.0 monomer [75]; A form: no res 47; 1 spermine, 1 Mg++, and 88 waters 3tra 3.0 monomer [75]; supersedes 9tna; B form: no res 47 4tra 2.7 monomer [76]; 1 Y-base, 4 Mg++s and 104 waters Transfer RNA Yeast Ser (Saccharomyces cerevisiae) 5tra --- monomer [85]; theoretical model Transferrin (Oryctolagus cuniculus) (1tfd: 1lfg [1ovb]) {domain 1: a/b misc anti beta} {domain 2: a/b misc anti beta} 1tfd 2.3 monomer [304]; N-terminal half; 1 CO3-- and Fe+++; 7 SSs Transforming Growth Factor Alpha (Homo sapiens) (2tgf: 2tgf) {SS rich anti beta} 2tgf NMR monomer [50]; minimized average structure; 3 SSs 3tgf NMR monomer - 4 models included [50]; multiple models confuse some display programs; 3 SSs 4tgf NMR monomer - 4 models included [50]; des-Val1-DesVal2; pH 6.3 and 20 degrees C; first two (missing) residues are modeled in; multiple models confuse some display programs; 3 SSs Transforming Growth Factor Beta 2 (Homo sapiens) (2tgi: 2tgi) {SS rich anti beta + alpha} 1tfg 1.95 monomer? [112]; 2 monomers? linked by disulfide; 84 waters; 4 SSs 2tgi 1.8 dimer (a2) - 1 chain given [112]; 58 waters; 4 SSs Transthyretin (Prealbumin) (Homo sapiens) (2pab.A: 2pab.A) {Greek anti beta} [pab] 2pab 1.8 tetramer (a4) - 2 chains given [127]; supersedes 1pab 1tha 2.0 tetramer (a4) - 2 chains given [127]; 2 3',3'-diiodo-L-thyronines and 98 waters 1thc 2.3 tetramer (a4) - 2 chains given [127]; 1 3',5'-dibromo-2',4,4',6- tetra-hydroxyaurone and 95 waters 1tlm 1.9 tetramer (a4) - 2 chains given [127]; 2 milrinones and 130 waters 1tta 1.7 tetramer (a4) - 2 chains given [127]; 184 waters 1ttb 1.7 tetramer (a4) - 2 chains given [127]; A109T mutant; 175 waters 1ttc 1.7 tetramer (a4) - 2 chains given [127]; V30M mutant; 319 waters Triacylglycerol Acylhydrolase (Rhizomucor miehei) (3tgl: 3tgl) {a/b doubly wound para beta + anti beta} 1tgl 1.9 CA monomer [269]; 3 SSs 3tgl 1.9 monomer [269]; 230 waters; 3 SSs 4tgl 2.6 monomer [269]; 1 diethylphosphate and 238 waters; 3 SSs 5tgl 1.9 CA monomer [269]; T269S variant; N-hexylphosphonate ethyl ester; 3 SSs Trimethylamine Dehydrogenase (Methylotrophic bacterium W3A1) (2tmd.A: 2tmd.A) {domain 1: a/b singly wound para beta} {domain 2: a/b doubly wound para beta} {domain 3: a/b doubly wound para beta var} 2tmd 2.4 monomer - 2 chains given [729]; 2 Fe4S4s, 2 FMNs, 2 ADPs, and 581 waters Triose Phosphate Isomerase (Escherichia coli) (1tre.A: 1ypi.A) {a/b singly wound para beta} [barrel+] 1tre 2.6 dimer (a2) - 2 chains given [255]; 172 waters Triose Phosphate Isomerase (Gallus gallus) (1tim.A: 1ypi.A) {a/b singly wound para beta} [barrel] 1tim 2.5 dimer (a2) - 2 chains given [247] Triose Phosphate Isomerase (Trypanosoma brucei brucei) (5tim.A: 1ypi.A) {a/b singly wound para beta} [barrel] 3tim 2.8 dimer (a2) - 2 chains given [250]; sulfate removed; 30 waters 4tim 2.4 dimer (a2) - 2 chains given [250]; chain A "open"; chain B "closed"; 1 2-phosphoglycerate and 130 waters 5tim 1.83 dimer (a2) - 2 chains given [250]; supersedes 2tim; chain A "open"; chain B "closed"; 2 sulfates, 1 oxidized dithiothreitol, and 279 waters 6tim 2.2 dimer (a2) - 2 chains given [250]; chain A "open"; chain B "closed"; 1 glycerol-3-phosphate, and 91 waters 1trd 2.5 dimer (a2) - 2 chains given [250]; each chain from different dimer; different crystal form; 1 phosphoglycolohydroxamate and 61 waters 1tsi 2.84 dimer (a2) - 2 chains given [250]; 1 N-hydroxy-4-phosphono-butan- amide and 53 waters Triose Phosphate Isomerase (Saccharomyces cerevisiae) (1ypi.A: 1ypi.A) {a/b singly wound para beta} [barrel] 7tim 1.9 dimer (a2) - 2 chains given [247]; 2 phosphoglycolohydroxamates and 247 waters 1ypi 1.9 dimer (a2) - 2 chains given [247]; 119 waters 2ypi 2.5 dimer (a2) - 2 chains given [247]; 2 2-phosphoglycolates and 25 waters 3ypi 2.8 dimer (a2) - 2 chains given [247]; H95Q mutant; 2 phosphoglyco- hydroxamates Tropomyosin (Oryctolagus cuniculus) (2tma.A: 2tma.A) {alpha} 2tma 15.0 CA dimer? (a2) - 2 chains given [284] Troponin (Oryctolagus cuniculus) (1tnc: 1osa [2sas] [4icb] [1rro] [4cpv] [1rec]) {misc anti alpha} [ca_bind] 1tnc --- monomer? [146]; non-experimental; based on parvalbumin; 4 Ca++s Troponin C (Gallus gallus) (4tnc: 1osa [2sas] [4icb] [1rro] [4cpv] [1rec]) {misc anti alpha + anti beta} [ca_bind] 1cta NMR fragment dimer (a2) - 2 chains given [36]; minimized average structure; site III only; 2 terminal amides and 2 Ca++s 1ctd NMR fragment dimer (a2) - 7 models of 2 chains each given [36]; site III only; 2 terminal amides and 2 Ca++s 4tnc 2.0 monomer [162]; supersedes 3tnc; 2 Ca++s 1top 1.78 monomer? [163]; 2 Ca++s, 1 sulfate, and 164 waters; extended form Troponin C (Meleagris gallopavo) (5tnc: 1osa [2sas] [4icb] [1rro] [4cpv] [1rec]) {misc anti alpha + anti beta} [ca_bind] 5tnc 2.0 monomer [162]; supersedes 2tnc; 2 Ca++s and 157 waters; extended form Trypanothione Oxidoreductase (Crithidia fasciculata) (2tpr.A: 2tpr.A [1npx] [3grs] [3lad.A] [1lvl]) {domain 1: a/b doubly wound para beta var} {domain 2: a/b doubly wound para beta var} {domain 3: a/b doubly wound anti beta} 2tpr 2.4 dimer (a2) - 2 chains given [490]; 2 FADs and 350 waters; 2 SSs 1typ 2.8 dimer (a2) - 2 chains given [487]; 2 FADs, 2 NAP+s, 4 gluta- thiones, 4 spermidines, and 400 waters; 2 SSs Trypsin Beta (Bos taurus) (1tgn: 1tgn [2cga.A] [3est] [1hf1] [2cp1] [1ppb.H] [3rp2.A] [1ton] [1hne.E] [1sgt]) {domain 1: Greek anti beta} {domain 2: Greek anti beta} [s_prot] 1gbt 2.0 monomer [223]; 1 guanidinobenzoyl group at Ser 195, 1 Ca++, 2 sulfates, and 117 waters; 6 SSs 1ntp 1.8 monomer [223]; modified; monoisopropylphosphoryl inhibited; neutron data; 6 SSs 1ppc 1.8 monomer + inhibitor - 2 chains given [223, 4]; 1 [N==alpha==-(2- naphthyl-sulfonyl-glycyl)-DL-P-amidinophenylalanyl-piperidine], 1 Ca++, and 147 waters; 6 SSs waters; 9 SSs 1ppe 2.0 monomer + inhibitor CMTI-I - 2 chains given [223, 29]; 140 1pph 1.9 monomer + inhibitor [223, 3]; 1 3-TAPAP, 1 Ca++, 1 sulfate, and 214 waters; 6 SSs 3ptb 1.7 monomer [223]; pH 7; supersedes 2ptb; 1 benzamidine, 1 Ca++ and 62 waters; 6 SSs 2ptc 1.9 monomer + inhibitor PTI - 2 chains given [223, 58]; supersedes 1ptc; 1 Ca++ and 157 waters; 9 SSs 2ptn 1.55 monomer [223]; orthorhombic crystal; supersedes 1ptn; 2.4 M ammonium sulfate; 1 Ca++ and 82 waters; 6 SSs 3ptn 1.7 monomer [223]; trigonal; 2.4 M ammonium sulfate; 1 Ca++ and 82 waters; 6 SSs 4ptp 1.34 monomer [223]; supersedes 3ptp; diisopropylphosphoryl derivative of S195; 1 Ca++ and 168 waters; 6 SSs 1tab 2.3 monomer + inhibitor - 2 chains given [223, 82]; 1 Bowman-Birk inhibitor; much of density for inhibitor is missing; 140 waters; 10 SSs 2tga 1.8 monomer [229]; zymogen; supersedes 1tga; 2.4 M MgSulfate; 1 Ca++ and 93 waters; 6 SSs 1tgb 1.8 monomer [229]; zymogen; CA form; trypsinogen; 1 Ca++ and 120 waters; 6 SSs 1tgc 1.8 monomer [229]; zymogen; 50% methanol 50% water; 1 Ca++ and 93 waters; 6 SSs 2tgd 2.1 monomer [229]; zymogen; inhibitor linked to S195, 1 Ca++, and 73 waters; 6 SSs 1tgn 1.65 monomer [229]; zymogen; 6 SSs 2tgp 1.9 monomer + BPTI inhibitor - 2 chains [229, 58]; zymogen; super- sedes 1tgp; 1 Ca++, 1 sulfate, and 138 waters; 9 SSs 1tgs 1.8 monomer + pancreatic secretory trypsin inhibitor - 2 chains [229, 56]; zymogen; 1 Ca++, 1 sulfate, and 152 waters; 9 SSs 1tgt 1.7 monomer [229]; zymogen; 173 degrees K; 1 Ca++, 2 methanols, and 123 waters; 6 SSs 2tgt 1.7 monomer [229]; zymogen; 103 degrees K; 70:30 = methanol:water; 1 Ca++, 2 methanols, and 137 waters; 6 SSs; 6 SSs 1tld 1.5 monomer [223]; beta; pH 5.3; 1 Ca++, 1 sulfate, and 25 waters; 6 SSs 2tld 2.6 monomer + SSI inhibitor (a + 1/2 i2) - 2 chains given [223, 110]; inhibitor is a dimer & binds 2 trypsins; 8 SSs 2tpi 2.1 monomer + inhibitor + substrate - 3 chains [229, 59, 2]; zymogen; 2.4 MgSulfate; inhibitor acetylated; 1 Hg and 139 waters; 8 SSs 3tpi 1.9 monomer + PTI inhibitor + Ile-Val substrate [229, 58, 2]; zymo- gen; supersedes 1tpi; 1 Ca++, 2 sulfates, and 152 waters; 9 SSs 4tpi 2.2 monomer + PTI-analog inhibitor + Val-Val substrate [229, 58, 2]; zymogen; 1 Ca+, 2 sulfates, and 155 waters; 9 SSs 1tpa 1.9 monomer + BPTI inhibitor [223, 58]; anhydro; 1 Ca++ and 159 waters; 9 SSs 1tpo 1.7 monomer [223]; beta; pH 5.0; 1 Ca++ and 84 waters; 6 SSs 1tpp 1.4 monomer [223]; 1 p-amidino-phenyl-pyruvate, 1 Ca++, 1 sulfate, and 93 waters; 6 SSs Trypsin (Rattus rattus) (1trm.A: 1tgn [2cga.A] [3est] [1hf1] [2cp1] [1ppb.H] [3rp2.A] [1ton] [1sgt] [1hne.E]) {domain 1: Greek anti beta} {domain 2: Greek anti beta} [s_prot] 1trm 2.3 monomer - 2 chains given [223]; D102N mutant; B chain more like native; pH 6; 2 benzamidines, 2 Ca++s, and 230 waters; 12 SSs 2trm 2.8 monomer [223]; D102N mutant; pH 8; 1 benzamidine, 1 Ca++, and 122 waters; 6 SSs Trypsin (Salmo salar) (1tbs: 1tgn [2cga.A] [3est] [1hf1] [2cp1] [1ppb.H] [3rp2.A] [1ton] [1hne.E] [1sgt]) {domain 1: Greek anti beta} {domain 2: Greek anti beta} 1tbs 1.8 monomer [221]; 1 benzamidine inhibitor, 1 Ca++, and 177 waters; 6 SSs Trypsin (Streptomyces griseus, strain K1) (1sgt: 1sgt [2cga.A] [3est] [1tgn] [1hf1] [2cp1] [1ppb.H] [3rp2.A] [1ton] [1hne.E]) {domain 1: Greek anti beta} {domain 2: Greek anti beta} [s_prot] 1sgt 1.7 monomer [223]; 1 Ca++ and 192 waters; 3 SSs Trypsin (Sus scrofa) (1mct.A: 1tgn [2cga.A] [3est] [1hf1] [2cp1] [1ppb.H] [3rp2.A] [1ton] [1hne.E] [1sgt]) {domain 1: Greek anti beta} {domain 2: Greek anti beta} 1mct 1.6 monomer + inhibitor - 2 chains given [223, 28]; 1 Ca++ and 135 waters; 9 SSs Basic Pancreatic Trypsin Inhibitor (Bos taurus) (9pti: 9pti [1aap.A] [1dtx]) {SS rich anti beta} [pti] 1aal 1.6 monomer - 2 chains given [58]; C30V and C51C mutant; 1 inorganic phosphate group and 126 waters; 4 SSs 1bpt 2.0 monomer [58]; Y23A mutant; 1 phosphate and 40 waters; 3 SSs 1bti 2.2 monomer [58]; F22A mutant; 58 waters; 3 SSs 1fan 1.9 monomer [58]; F45A mutant; 56 waters; 3 SSs DUP2kai 2.5 inhibitor + Kallikrein monomer (cleaved, ab) - 3 chains given [58, 80, 152]; 10 waters; 8 SSs 1nag 1.9 monomer [56]; N43G mutant; 1 phosphate group and 64 waters; 3 SSs 1pit NMR monomer - 20 models given [58]; 3 SSs DUP2ptc 1.9 monomer + trypsin protease - 2 chains given [58, 223]; supersedes 1ptc; 1 Ca++ and 157 waters; 9 SSs 4pti 1.5 monomer [58]; supersedes 3pti; 60 waters; 3 SSs 5pti 1.0/1.8monomer [58]; joint x-ray & neutron; crystal form II; 1 phosphate and 63 deuterated waters; 3 SSs 6pti 1.7 monomer [58]; crystal form III; 1 phosphate and 73 waters; 3 SSs 7pti 1.6 monomer [58]; C30A, C51A mutant; 1 phosphate and 58 waters; 2 SSs 8pti 1.8 monomer [58]; Y35G mutant; 70 waters; 3 SSs 9pti 1.22 monomer [58]; M52 oxidized; 1 phosphate and 67 waters; 3 SSs DUP2tgp 1.9 monomer + trypsinogen protease - 2 chains [58, 229]; supersedes 1tgp; 1 Ca++, 1 sulfate, and 138 waters; 9 SSs DUP1tpa 1.9 monomer + trypsin protease [58, 223]; anhydro; 1 Ca++ and 159 waters; 9 SSs DUP2tpi 2.1 monomer + trypsinogen + substrate - 3 chains [229, 59, 2]; 2.4 MgSulfate; inhibitor acetylated; 1 Hg and 139 waters; 8 SSs DUP3tpi 1.9 monomer + trypsinogen protease + Ile-Val substrate [229, 58, 2]; supersedes 1tpi; 1 Ca++, 2 sulfates, and 152 waters; 9 SSs DUP4tpi 2.2 monomer + trypsinogen protease + substrate [229, 58, 2]; K15R variant; 1 Ca+, 2 sulfates, and 155 waters; 9 SSs Trypsin Inhibitor (Curcurbita maxima and Curcurbita ficifolia) (1cti: 1cti) {SS rich anti beta} 1cti NMR monomer [29]; average structure; 3 SSs 2cti NMR monomer - 5 models given [29]; multiple models confuse some display programs; 3 SSs 3cti NMR monomer - 6 models given [29]; multiple models confuse some display programs; 3 SSs DUP1ppe 2.0 monomer + trypsin [29, 223]; 140 waters; 9 SSs Trypsin Inhibitor (Momordica charantia, linn. cucurbitaceae) (1mct.I: 1cti) {SS rich anti beta} DUP1mct 1.6 monomer + protease - 2 chains given [28, 223]; 1 Ca++ and 135 waters; 9 SSs Trypsin Inhibitor (Stichodactyla helianthus) (1shp: 1aap.A [9pti] [1dtx]) {SS rich anti beta + alpha} 1shp NMR monomer - 20 models given [55]; 3 SSs each Trypsin Inhibitor II (Ecballium elaterium) (2eti: 1cti) {SS rich anti beta} 2eti NMR monomer [28]; 3 SSs Trypsin Inhibitor Kunitz DE-3 (Erythrina caffra) (1tie: 1tie) {multiple anti beta} 1tie 2.5 monomer [172]; 61 waters; 2 SSs Mast Cell Tryptase (Homo sapiens) (1aao: 2cga.A [3est] [1tgn] [1hf1] [2cp1] [1ppb.H] [3rp2.A] [1ton] [1hne.E] [1sgt]) {domain 1: Greek anti beta} {domain 2: Greek anti beta} 1aao --- monomer [245]; non-experimental model, based on homology to tryp- sin (2ptn); 4 SSs TRP Repressor (Escherichia coli) (2wrp.R: 2wrp.R) {misc anti alpha} [wrp] 1tro 1.9 dimer + dsDNA (a2 + d2 + 2 TRP) - 12 chains given [19, 108, 1]; 572 waters 1wrp 2.2 dimer (a2) + substrate TRP - 2 chains given [107, 1]; 59 waters 2wrp 1.65 dimer (a2) + substrate TRP - 2 chains given [107, 1]; 1 Na+, 1 sulfate, and 85 waters 3wrp 1.8 dimer (a2) - 1 chain given [108]; apo; 84 waters Tryptophan Synthase (Salmonella typhimurium, strain TB2211/PSTH8) (1wsy.A: 1wsy.A) {a/b singly wound para beta} [barrel] (1wsy.B: 1wsy.B) {domain 1: a/b doubly wound para beta} {domain 2: a/b doubly wound para beta} 1wsy 2.5 tetramer (a2b2) - 2 chains given [268, 397]; 1 PLP Tumor Necrosis Factor Alpha (Homo sapiens) (1tnf.A: 1tnf.A) {Greek anti beta} [tnf] 1tnf 2.6 hexamer? (2a3) - 3 chains given [157]; 3 SSs 2tun 3.1 hexamer (2a3) - 6 chains given [157]; A84V mutant; 6 SSs FYN Proto-Oncogene Tyrosine Kinase (Homo sapiens) (1shf.A: 1shf.A [1shg] [1hsp]) {Greek anti beta} 1shf 1.9 fragment - 2 chains given [59]; SH3 domain Proto-Oncogene Tyrosine Kinase (Homo sapiens) (1ab2: 1ab2 [1sha.A]) {open face anti beta + alpha} 1ab2 NMR monomer? - 20 models given [109]; Abelson, C-ABL V-SRC Tyrosine Kinase Transforming Protein (Rous Sarcoma Virus) (1sha.A: 1sha.A [1ab2]) {anti beta + alpha} 1sha 1.5 fragment + peptide - 2 chains given [104, 5]; phosphotyrosine recognition domain SH2; 1 phosphate on phosphopeptide A and 58 waters 1shb 2.0 fragment + peptide - 2 chains given [104, 5]; phosphotyrosine recognition domain SH2; 1 phosphate on phosphopeptide B and 28 waters Tyrosine Phenol-Lyase (Citrobacter intermedius) (1tpl.A: 1tpl.A) {domain 1: 1-49+312-456: a/b doubly wound para beta} {domain 2: a/b open face anti beta} 1tpl 2.3 tetramer (a4) - 2 chains given [426]; 4 sulfates and 450 waters Tyrosyl-tRNA Synthetase (Bacillus stearothermophilus) (2ts1: 2ts1) {domain 1: a/b doubly wound para beta} {domain 2: up down anti alpha} [2ts1] 2ts1 2.3 dimer (a2) - 1 chain given [419]; supersedes 1ts1; 110 waters 3ts1 2.7 dimer (a2) - 1 chain given [419]; 1 tyrosinyl adenylate and 54 waters 4ts1 2.5 dimer (a2) + substrate - 4 chains given [319, 1]; DEL(318-417) mutant; 144 waters 1tya 2.8 dimer (a2) + substrate - 2 chains given [319, 1]; T51A mutant; 162 waters 1tyb 2.5 dimer (a2) + substrate - 2 chains given [319, 1]; T51G mutant; 165 waters 1tyc 2.5 dimer (a2) - 1 chain given [319]; T51P mutant; 171 waters 1tyd 2.5 dimer (a2) + substrate - 2 chains given [319, 1]; T51S mutant; 163 waters U1 Small Nuclear Ribonuclear Protein (Homo sapiens) (1nrc.A: 1nrc.A) {a/b open face para beta} 1nrc 2.8 CA monomer - 2 chains given [95]; N-terminal fragment; Q85C mutant Ubiquitin (Bos taurus and Homo sapiens) (1ubq: 1ubq) {a/b open face anti beta} [fxc] 1aar 2.3 dimer (a2) - 2 chains given [76]; di-ubiquitin; 15 waters; Bos taurus 1tbe 2.4 tetramer (a4) - 2 chains given; tetraubiquitin; Homo sapiens 1ubq 1.8 monomer [76]; 58 waters; Homo sapiens Ubiquitin Conjugating Enzyme E2 (Arabidopsis thaliana) (1aak: 1aak [2uce]) {a/b open face anti beta + anti alpha wedge} 1aak 2.4 monomer? [152]; 6 waters Ubiquitin Conjugating Enzyme (Saccharomyces cerevisiae) (2uce: 2uce [1aak]) {a/b open face anti beta + alpha} 2uce 2.7 monomer? [148] Uridine Diphosphogalactose 4-Epimerase (Escherichia coli) (1udp.A: 1udp.A) {domain 1: a/b doubly wound para beta} {domain 2: para alpha} 1udp 2.5 CA dimer? (a2) - 2 chains given [338] Uteroglobin (Oryctolagus cuniculus) (1utg: 1utg) {up down anti alpha} [utg] 1utg 1.34 dimer (a2) - 1 chain given [70]; oxidized; 83 waters 2utg 1.64 dimer (a2) - 2 chains given [70]; 165 waters; 2 SSs Vancomycin (Streptomyces sp.) (1van.P: ***) {coil} 1van --- peptide [3]; 1 vancomycin; non-experimental model Variant Surface Glycoprotein (Trypanosoma brucei) (1vsg.A: 1vsg.A) {up down anti alpha + anti beta + misc alpha} 1vsg 2.9 dimer (a2) - 2 chains given [364]; 4 NAGs, 2 MANs, and 18 waters; 4 SSs Vesicular Stomatitis Virus Nucleoprotein (VSV-8) (1vaa.P: 1vaa.P) {coil} DUP1vaa 2.3 fragment + microglobulin + MHC - 3 chains given [8, 99, 274]; 114 waters; 3 SSs Verotoxin-I (Escherichia coli) (1bov.A: 1bov.A) {a/b misc anti beta} see 1chb 1bov 2.2 pentamer? (a5) - 5 chains given [69]; oligomer; 3 Zns and 98 waters; 5 SSs Villin (Gallus gallus) (1vil: 1vil) {a/b doubly wound anti beta} 1vil NMR fragment - 10 models given [126]; N-terminal domain Wheat Germ Agglutinin (Triticum vulgaris) (7wga.A: 9wga.A [1hev]) {domains 1,2,3,4: 1-43, 44-86, 87-129, 130-171: SS rich anti beta} [wga] (9wga.A: 9wga.A [1hev]) {domains 1,2,3,4: 1-43, 44-86, 87-129, 130-171: SS rich anti beta} [wga] Isolectins 1 and 2 differ by 5 residues. 2cwg 2.0 dimer (a2) + peptide (2p) - 4 chains given [171, 8]; isolectin 1; T5 sialoglycopeptide of glycophorin A; 4 sialic acids, 2 GALs, 2 NGAs, and 389 waters; 32 SSs 7wga 2.0 dimer (a2) - 2 chains given [171]; isolectin 1; 217 waters; 32 SSs 9wga 1.8 dimer (a2) - 2 chains given [171]; supersedes 3wga; isolectin 2; 231 waters; 32 SSs 1wgc 2.2 dimer (a2) - 2 chains given [171]; isolectin 1; 2 sialic acids, 2 GALs, 2 GLCs, and 217 waters; 32 SSs 2wgc 2.2 dimer (a2) - 2 chains given [171]; isolectin 2; 2 sialic acids, 2 GALs, 2 GLCs, and 235 waters; 32 SSs Xylose Isomerase (Actinoplanes missouriensis) (1xim.A: 1xis) {a/b singly wound para beta} [xis+] 1xim 2.2 tetramer (a4) - 4 chains given [393]; 8 Co++s, 4 XYLs, and 881 waters 2xim 2.3 tetramer (a4) - 4 chains given [393]; K253R mutant; 8 Mg++s, 4 XLSs, and 919 waters 3xim 2.3 tetramer (a4) - 4 chains given [393]; K309R, K319R, K323R mutant; 8 Co++s, 4 SORs, and 871 waters 4xim 2.3 tetramer (a4) - 4 chains given [393]; 8 Co++s and 837 waters 5xim 2.6 tetramer (a4) - 4 chains given [393]; 4 Mg++s, 4 SORs, and 868 waters 6xim 2.5 tetramer (a4) - 4 chains given [393]; 8 Mg++s, 4 XLSs, and 881 waters 7xim 2.4 tetramer (a4) - 4 chains given [393]; demetallized, pH 5, EDTA; 895 waters 8xim 2.4 tetramer (a4) - 4 chains given [393]; E186Q mutant; 4 Mg++s, 4 XLSs, and 971 waters 9xim 2.4 tetramer (a4) - 4 chains given [393]; E186Q mutant; 4 Mn++s, 4 XLSs, and 978 waters 1xin 2.4 tetramer (a4) - 4 chains given [393]; H220N mutant; 4 Mg++s, 4 XLSs, and 889 waters 2xin 2.3 tetramer (a4) - 4 chains given [393]; H290N mutant; 8 Co++s, 4 SORs, and 900 waters 3xin 2.3 tetramer (a4) - 4 chains given [393]; E181Q mutant; 904 waters 5xin 2.3 tetramer (a4) - 4 chains given [393]; D255A mutant; 4 Mg++s, 4 XLSs, and 881 waters Xylose Isomerase (Arthrobacter strain B3728) (4xia.A: 1xis) {a/b singly wound para beta} [xis+] 1did 2.5 tetramer (a4) - 2 chains given [394]; 4 Mn++s, 2 2,5-dideoxy- 2,5-imino-D-glucitols, and 504 waters 1die 2.5 tetramer (a4) - 2 chains given [394]; 4 Mn++s, 2 2,5-dideoxy- 2,5-nojirimycin, and waters 1xia 2.3 CA tetramer (a4) - 2 chains given [393]; all residues UNK 4xia 2.3 tetramer (a4) - 2 chains given [393]; 2 SORs, 2 Mg++s, and 538 waters 5xia 2.5 tetramer (a4) - 2 chains given [393]; 2 XYLs, 2 Mg++s, and 575 waters 1xla 2.3 tetramer (a4) - 2 chains given [394]; apo form; 579 waters 1xlb 2.5 tetramer (a4) - 2 chains given [394]; 2 Mg++s and 586 waters 1xlc 2.5 tetramer (a4) - 2 chains given [394]; 2 XLSs, 2 Mg++s, and 536 waters 1xld 2.5 tetramer (a4) - 2 chains given [394]; 2 XLSs, 4 Mn++s, and 500 waters 1xle 2.5 tetramer (a4) - 2 chains given [394]; 4 Mn++s and 522 waters 1xlf 2.5 tetramer (a4) - 2 chains given [394]; 2 gluconates, 4 Mn++s, and 515 waters 1xlg 2.5 tetramer (a4) - 2 chains given [394]; 2 XLSs, 2 Mg++s, 2 Al++s, and 536 waters 1xlh 2.5 tetramer (a4) - 2 chains given [394]; 2 Al++s and 546 waters 1xli 2.5 tetramer (a4) - 2 chains given [394]; 2 5-thio-alpha-D-glucoses, 4 Mn++s, and 519 waters 1xlj 2.5 tetramer (a4) - 2 chains given [394]; 2 XYLs, 2 Mn++s, and 514 waters 1xlk 2.5 tetramer (a4) - 2 chains given [394]; 4 Mn++s and 522 waters 1xll 2.5 tetramer (a4) - 2 chains given [394]; 4 Zn++s and 525 waters Xylose Isomerase (Streptomyces albus) (6xia: 1xis) {a/b singly wound para beta} [xis+] 6xia 1.65 tetramer (a4) - 1 chain given [387]; 454 waters Xylose Isomerase (Streptomyces murinus) (1dxi.A: 1xis) {a/b singly wound para beta} [xis+] 1dxi 2.6 tetramer (a4) - 2 chains given [388]; 4 Mg++s and 4 waters Xylose Isomerase (Streptomyces olivochromogenes) (3xia: 1xis) {a/b singly wound para beta} [xis+] 3xia 3.0 tetramer (a4) - 1 chain given [388]; chain tracing differs from homologous 4xia; See remark 8 in 4xia Xylose Isomerase (Streptomyces rubiginosus) (1xis: 1xis) {a/b singly wound para beta} [xis+] 7xia 1.9 tetramer (a4) - 1 chain given [388]; supersedes 2xia; 2 Mns and 306 waters 8xia 1.9 tetramer (a4) - 1 chain given [388]; 1 XLS, 2 Mns, and 291 waters 9xia 1.9 tetramer (a4) - 1 chain given [388]; 1 3-deoxy-C3-methylene- D-fructose, 2 Mns, and 299 waters 1xis 1.60 tetramer (a4) - 1 chain given [387]; 2 Mn++s and 407 waters 2xis 1.71 tetramer (a4) - 1 chain given [387]; 1 XYL, 2 Mgs and 345 waters 3xis 1.60 tetramer (a4) - 1 chain given [387]; 1 XLS, 1 cyclic xylose, 2 Mgs and 362 waters 4xis 1.60 tetramer (a4) - 1 chain given [387]; 1 XLS, 1 cyclic xylose, 2 Mns and 404 waters ZFY-6T Zinc Finger (Homo sapiens) (5znf: 5znf) {anti beta + alpha} [finger+] 5znf NMR monomer - 13 models given [30]; 2 aas diff from 7znf; 1 Zn++; multiple models confuse some display programs ZFY-Swap Zinc Finger (Homo sapiens) (7znf: 5znf) {anti beta + alpha} [finger+] 7znf NMR monomer - 12 models given [30]; 2 aas diff from 5znf; 1 Zn++; multiple models confuse some display programs ZIF268 Immediate Early Gene (Homo sapiens) (1zaa.C: 1zaa.C [1ard] [1znf]) {domains 1, 2, 3: anti beta + alpha} [finger+] 1zaa 2.1 monomer + dsDNA - 3 chains given [85, 11]; 3 Zn++s and 129 waters Zinc Finger (Homo sapiens) (3znf: 1zaa.C [1znf] [1ard]) {anti beta + alpha} [finger+] 3znf NMR monomer [30]; minimized average structure; 1 Zn 4znf NMR monomer - 41 models given [30]; 41 calculated models; 1 Zn; mul- tiple models confuse some display programs Zinc Finger (Xenopus lavis) (1znf: 1znf [1zaa.C] [1ard]) {anti beta + alpha} [finger+] 1znf NMR monomer - 37 models given [27]; 31st zinc finger from XFIN; model 1 to be used for geometry; 1 Zn and 1 terminal amide; multiple models confuse some display programs