[Chimera-users] Pioglitazone Tautomers
meng at cgl.ucsf.edu
Mon Jan 10 08:46:16 PST 2011
Again this is not a Chimera question, and I would recommend some docking list or CCL instead... but I see you have already asked the question on CCL and gotten some good detailed answers! Good luck with your docking studies,
Elaine C. Meng, Ph.D.
UCSF Computer Graphics Lab (Chimera team) and Babbitt Lab
Department of Pharmaceutical Chemistry
University of California, San Francisco
On Jan 9, 2011, at 3:08 PM, Nancy wrote:
> Hi All,
> I am performing molecular docking and molecular dynamics simulations of the thiazolidinedione pioglitazone binding to the PPAR-gamma receptor protein (PDB ID: 1ZGY). The thiazolidinedione ring can exist in numerous different tautomeric states; I have attached a figure depicting several of them. Which tautomer would be dominant at the physiological pH of ~7.0?
> Also, are there any software programs that can predict which tautomer would be correct?
> Thanks in advance,
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