[Chimera-users] Pioglitazone Tautomers

[Elaine Meng]

Hi Nancy,
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
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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,
> Nancy