Ligand preparation
Dear AutoDocker's community:
Can someone recommend any other softwares for ligand preparation (aside from
chemskestch5, babel &/or ADT). I need your help.
Using Chemsketch5 I draw the benzamidine(ben.mol) structure then, used Babel to
add explicit hydrogens & ben.mol2 conversion. The result is flawed ben.pdbq
file as viwed below:
REMARK 2 active torsions (identified by new id numbers):
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK I 3- 7 between atoms: C3 and C7
REMARK 1 A 7- 8 between atoms: C7 and N1
REMARK 2 A 7- 10 between atoms: C7 and N2
ROOT
ATOM 1 A1 <1> 1 -4.129 2.188 0.000 0.00 0.00
0.000 2
ATOM 2 A2 <1> 1 -4.129 1.362 0.000 0.00 0.00
0.000 2
ATOM 3 A3 <1> 1 -3.417 0.954 0.000 0.00 0.00
0.000 3
ATOM 4 A4 <1> 1 -2.705 1.362 0.000 0.00 0.00
0.000 2
ATOM 5 A5 <1> 1 -2.705 2.188 0.000 0.00 0.00
0.000 2
ATOM 6 A6 <1> 1 -3.417 2.604 0.000 0.00 0.00
0.000 2
ATOM 7 C7 <1> 1 -3.417 0.129 0.000 0.00 0.00
0.000 3
ENDROOT
BRANCH 7 8
ATOM 8 N1 <1> 1 -4.132 -0.283 0.000 0.00 0.00
0.000 2
ATOM 9 H6 <1> 1 -5.107 -0.581 0.000 0.00 0.00
0.000 1
ENDBRANCH 7 8
BRANCH 7 10 ATOM 10
N2 <1> 1 -2.703 -0.283 0.000 0.00 0.00 0.000 3
ATOM 11 H7 <1> 1 -2.703 -1.303 0.000 0.00 0.00
0.000 1
ATOM 12 H8 <1> 1 -1.819 0.227 0.000 0.00 0.00
0.000 1
ENDBRANCH 7 10
TDOF 3
------------------
Diagramatically, the steps I did to prepare ligand is:
ben.mol -----> ben.mol2 ---------> ben.pdbq
babel autotors3
Alternatively, I used ADT yet, the same zeros in last columns appeared (no
charge present).
Amor