Tiantian
You can also improve the results by giving eLBOW all the information
you have in the best possible format. There is a hierarchy of chemical
inputs that provide information about your ligand. One of the best
ways to remove ambiguity about a ligand is to include the hydrogens in
the input. A rough guide to inputs from lowest common denominator to
highest is
1. PDB without hydrogens
2. PDB with hydrogens
3. Mol2D, Mol3D, SDF, SMILES, Tripos, Chemical Components code
I'd be happy to take a long at your input to assist you. Please send
files directly to me.
NB. Any files sent to me will be held in strictest confidence.
Nigel
On Fri, May 27, 2011 at 6:12 PM, ChenTiantian
Hi there, Now I use phenix.elbow to produce the cif file of the ligand instead of using Prodrg. but I find a problem with this cif file, the C=N bond is not right, it becomes C-N in the cif file, so it does not fit the electron density, what should I do to modify the cif file to chage C-N to C=N ?
Best Regards,
Tiantian
-- Drug Discovery and Design Center, Shanghai Institute of Materia Medica, Chinese Academy of Sciences Address: Room 101, 646 Songtao Road, Zhangjiang Hi-Tech Park, Pudong New Area, Shanghai, 201203, P.R. China
_______________________________________________ phenixbb mailing list [email protected] http://phenix-online.org/mailman/listinfo/phenixbb
-- Nigel W. Moriarty Building 64R0246B, Physical Biosciences Division Lawrence Berkeley National Laboratory Berkeley, CA 94720-8235 Phone : 510-486-5709 Email : [email protected] Fax : 510-486-5909 Web : CCI.LBL.gov