Catalysis Mechanism Study on L1 β-Lactamase

Abstract

Abstract: The hydrolysis reaction of nitrocefin catalyzed by L1 β-Lactamase, which is a zinc containing enzyme was investigated, using combined quantum mechanics and molecular mechanics(QM/MM) and density functional theory. The research indicate that it is a two-step reaction: the first step is a nucleophilic attack reaction with cleavage of amide C—N bond, and the second one is the proton transfer process. We also investigated the role of zinc during the reaction.

Key words: Combined quantum mechanics and molecular mechanics(QM/MM), Density functional theory, β-Lactamase, Hydrolysis reaction

CLC Number:

O643.12

TrendMD:

XU Ding-Guo*, YAN Guo-Sen. Catalysis Mechanism Study on L1 β-Lactamase[J]. Chem. J. Chinese Universities, doi: .

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Catalysis Mechanism Study on L1 β-Lactamase

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