Hi Tom,
Yes, SC can be used for calculating protein-small molecule ligand SC. Simply
put the ligand and protein on two separate chains. You probably need to edit
the $CLIBD/sc_radii.lib file to add some atom radii for your ligand. For
example:
ABC N* 1.65
ABC C* 1.90
Zhijie
-----Original Message-----
From: Brett, Thomas
Sent: Tuesday, September 10, 2013 4:56 PM
To: [email protected]
Subject: [ccp4bb] shape complimentarity for small molecule
Hi all:
If have used SC previously to calculate shape complimentarity for
macromolecular complexes. Can this also be used to calculate shape
complimentarity for a (say) protein/small molecule inhibitor complex? Or is
there some other metric/software that can/should be used to quantitate how
well a small molecule fits a pocket?
thanks
-tom
Tom J. Brett, PhD
Assistant Professor of Medicine
Division of Pulmonary and Critical Care
Washington University School of Medicine
Campus Box 8052, 660 S. Euclid
Saint Louis, MO 63110
http://brettlab.dom.wustl.edu/
