[phenixbb] Covalent ligands
cdas at purdue.edu
cdas at purdue.edu
Mon Mar 9 09:27:36 PDT 2009
Greetings everyone:
I have been dealing with a structure of a protein that has a Cys residue
covalently modified with a peptide fluromethyl ketone. Can someone tell me how to
include this ligand in phenix.refine? In the past, I have used CNS for this
purpose. I created a topology and parameter file (using ProDrug server) and
modified a patch in the refine script in CNS to establish a covalent connection
between an atom in the ligand and gamma sulfur of the protein in question.
Thanks.
Chitta
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