From hou@agouron.com  Wed Nov 29 16:39:09 1995
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Date: Wed, 29 Nov 1995 13:29:21 -0800
From: hou@agouron.com (Xinjun Hou)
Message-Id: <199511292129.NAA15467@horton>
To: mmconn@silibone.cchem.berkeley.edu (morgan conn)
Subject: Re:  CCL:binding pocket?
Cc: CHEMISTRY@www.ccl.net


>If I have an inhibitor and a protein that are known to associate, and a set
>of mutations that appear to reduce the in vivo effects of this small molecule,
>is there a way to (reasonably) find a binding pocket for this molecule on the
>protein surface? The normal substrate for the molecule shows little, if any,
>structural similarity to the inhibitor, so the the substrate pocket would 
>_not_ seem to be the binding site. 
>
>Does anyone have experience/knowledge of this sort of thing.          

Try DOCK.

You can get more information on DOCK from
   http://cornelius.ucsf.edu/kuntz/dock.html



C     Xinjun J. Hou (hou@agouron.com)      Agouron Pharmaceuticals, Inc.
C10110000110100101101110011010100111010101101110010010000110111101110101