高等学校化学学报

高等学校化学学报

• 研究论文 • 上一篇    下一篇

L1 β-Lactamase催化反应机理研究

徐定国, 鄢国森   

  1. 四川大学化学学院, 成都 610064
  • 收稿日期:2008-09-23 修回日期:1900-01-01 出版日期:2008-12-10 发布日期:2008-12-10

Catalysis Mechanism Study on L1 β-Lactamase

XU Ding-Guo*, YAN Guo-Sen   

  1. College of Chemistry, Sichuan University, Chengdu 610064, China
  • Received:2008-09-23 Revised:1900-01-01 Online:2008-12-10 Published:2008-12-10

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被引次数

3

摘要： 用混合量子力学和分子力学(QM/MM)方法和密度泛函理论讨论了L1 β-Lactamase催化Nitrocefin水解的过程, 研究结果表明, 反应为多步反应: 第一步亲核进攻反应为反应的决速步骤, 并且伴随着酰胺键的断裂, 第二步反应为质子迁移反应. 同时讨论了金属锌在反应中的作用.

关键词: 混合量子力学和分子力学(QM/MM), 密度泛函理论, β-Lactamase, 水解反应

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

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