Event Information
QM/MM Studies of the Proton Transfer Reaction in 4-Oxalocrotonate Tautomerase
- Abstract:
The proton transfer reaction process catalyzed by 4-oxalocrotonate tautomerase enzyme (4-OT) has been studied extensively using both experimental and theoretical tools. However, several issues related to the reaction mechanism still remain unclear, such as: How many substrates are bound to the hexamer 4-OT during the reaction? Does the reaction involve just one proton or two protons? What is the preferred substrate in this reaction? By comprehensive quantum mechanical/molecular mechanical (QM/MM) simulations, we revealed that: a) only the hexamer model is appropriate to describe the real reaction process in 4-OT; b) the half-of-the-sites occupation with three substrate is strongly supported; c) only one proton is involved in the reaction. substrate conformation change issue is also discussed.
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