[phenixbb] Ligand restraints editing with REEL
Ralf W. Grosse-Kunstleve
rwgk at yahoo.com
Sat Sep 18 08:13:41 PDT 2010
Nigel who wrote elbow+reel is traveling so I'll try to help until he gets a
chance to respond.
I very simple suggestion is do manually edit the cif file generated by elbow
pass it to phenix.refine; The cif file format is meant to be human-readable.
Another option is to modify the dihedral definitions in reel and to save the
running the elbow optimizations again. There is nothing wrong with overriding
elbow results with your chemical knowledge.
A third idea is to run elbow with the Glutathione from your PDB file as the
of using the smiles string. That may give elbow a better start.
If phenix.refine rejects your inputs I'd be interested to see the log file with
the error messages.
If you send me the Glutathione residue from your PDB file (directly; not to
list) I could help more.
From: Joseph Brock <joeylives2ride at hotmail.com>
To: phenixbb at phenix-online.org
Sent: Sat, September 18, 2010 1:09:23 AM
Subject: [phenixbb] Ligand restraints editing with REEL
I'm working on a 1.5A structure that contains a novel ligand within the active
site, which is an Arsenic derivative of Glutathione, using the Phenix GUI,
I have been using the 'Molinspiration' webpage
(http://www.molinspiration.com/docu/webme/) to generate a smiles string, which I
then feed into ELBOW. Although the structure/chemical restraints of Glutathione
should be unchanged by the covalent linkage to arsenic through the cysteinyl
sulfur, the resulting restraints file consistently restricts one of the
dihedrals to a value that is incompatible with the (quite clear) electron
density. This occurs regardless of wether i use AM1 optimization, and is
unresponsive to using native Glutathione (which refines into the corresponding
density extremely well) as an input geometry file with any of the available 'Use
geometry for' options (final geometry, initial geometry, etc).
I then tried opening the output file in REEL and manually changing the
corresponding dihedrals to those of glutathione, however after running simple
optimization, the resulting restraints file has the same problem, and upon
choosing the 'transer geometry and restraints' option (or any option) midway
through running the 'eLBOW optimization' or 'AM1 optimization' options, Phenix
Any advice on how to transfer the origional geometry of native Glutathione to my
new ligand effectively would be greatly appreciated. I'm a little confused as to
the abilities of REEL, and how to affect them.
Thanks so much in advance.
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