[Chimera-users] zone command
meng at cgl.ucsf.edu
Wed Nov 12 10:12:26 PST 2008
Maybe I am misunderstanding the question, but why not just select a
zone around the ligand (with a command or "Select... Zone" in the
menu), or use Find Clashes/Contacts (or the findclash command) to
select residues in contact with the ligand?
This is nearly the same topic as discussed last month in "pruning PDB":
... you could write out a list of the selected residues (Actions...
Write List or writesel command), undisplay the other residues, etc.
The "Structural Analysis and Comparison" tutorial (Distances, H-Bonds,
Contacts section) includes an example of using Find Clashes/Contacts
to write a list of the residues in a ligand-binding site:
Elaine C. Meng, Ph.D. meng at cgl.ucsf.edu
UCSF Computer Graphics Lab (Chimera team) and Babbitt Lab
Department of Pharmaceutical Chemistry
University of California, San Francisco
On Nov 12, 2008, at 8:43 AM, Francesco Pietra wrote:
> A polypeptide was docked onto a protein that already carried ligands.
> Then, molecular dynamics of the complex was carried out. To do this, a
> single PDB file was created with the program ptraj of Amber.
> Although ptraj removes chain labels, TER lines, etc., renumbering all
> the residues in a single sequence, I know, from the ligand positions,
> the corresponding numbering for the chains and for the polypeptide.
> Which is the best procedure to map around certain groups of amino
> acids of the protein, i.e., those that constitute the
> experimentally-evaluated binding site? I want to take notice of which
> residues of the polypeptide are most involved in the binding.
> francesco pietra
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