Tsjerk Wassenaar wrote:
Hi,
Even worse, this looks like a transition-state product. The hydrogen
originating from the serine will not just have wandered off. It is
unlikely that it happened to go sit on the other oxygen. Rather, the
other oxygen, which would originally be double-bonded would probably
form a strong hydrogen bond with some other residue (histidine?),
rendering the carbon exposed enough for a nucleophilic attack by
serine, followed by a series of events likely resulting in HO-R' being
cut off. You won't be able to properly describe the transition state
using classical means only.
Yep. Enzyme mechanisms are extremely difficult to model well, and very
expensive if/when you get the QM-MM model right.
Mark
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