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• W2043163552 abstract "The reaction pathway of (−)-cocaine hydrolysis catalyzed by our recently discovered, most efficient cocaine hydrolase, which is the A199S/F227A/S287G/A328W/Y332G mutant of human butyrylcholinesterase (BChE), and the corresponding free energy profile have been studied by performing first-principles pseudobond quantum mechanical/molecular mechanical (QM/MM)-free energy (FE) calculations. On the basis of the QM/MM-FE results, the catalytic hydrolysis process consists of four major reaction steps, including the nucleophilic attack on the carbonyl carbon of the (−)-cocaine benzoyl ester by the hydroxyl group of S198, dissociation of the (−)-cocaine benzoyl ester, nucleophilic attack on the carbonyl carbon of the (−)-cocaine benzoyl ester by water, and finally the dissociation between the (−)-cocaine benzoyl group and S198 of the enzyme. The second reaction step is rate-determining. The calculated free energy barrier associated with the transition state for the rate-determining step is ∼15.0 kcal/mol, which is in excellent agreement with the experimentally derived activation free energy of ∼14.7 kcal/mol. The mechanistic insights obtained from the present study will be valuable for the rational design of more active cocaine hydrolase against (−)-cocaine. In particular, future efforts aiming at further increasing the catalytic activity of the enzyme against (−)-cocaine should focus on stabilization of the transition state for the second reaction step in which the benzoyl ester of (−)-cocaine dissociates." @default.
• W2043163552 created "2016-06-24" @default.
• W2043163552 creator A5037378495 @default.
• W2043163552 creator A5084033666 @default.
• W2043163552 date "2012-03-06" @default.
• W2043163552 modified "2023-09-28" @default.
• W2043163552 title "Reaction Pathway and Free Energy Profile for Cocaine Hydrolase-Catalyzed Hydrolysis of (−)-Cocaine" @default.
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• W2043163552 doi "https://doi.org/10.1021/ct200810d" @default.
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