Reaction Mechanism of cis-3-Chloroacrylic Acid Dehalogenase: A Theoretical Study

Robin Sevastik Christian P. Whitman* and Fahmi Himo

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Reaction Mechanism of cis-3-Chloroacrylic Acid Dehalogenase: A Theoretical Study

机译：顺式-3-氯代丙烯酸脱卤酶的反应机理：理论研究

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The reaction mechanism of cis-3-chloroacrylic acid dehalogenase (cis-CaaD) is studied using thenB3LYP density functional theory method. This enzyme catalyzes the hydrolytic dehalogenation of cis-3-nchloroacrylic acid to yield malonate semialdehyde and HCl. The uncatalyzed reaction is first considered, andnexcellent agreement is found between the calculated barrier and the measured rate constant. The enzymaticnreaction is then studied with an active site model consisting of 159 atoms. The results suggest an alternativenmechanism for cis-CaaD catalysis and different roles for some active site residues in this mechanism

机译：然后利用B3LYP密度泛函理论方法研究了顺式-3-氯丙烯酸脱卤酶（cis-CaaD）的反应机理。该酶催化顺式-3-正氯丙烯酸的水解脱卤，生成丙二酸半醛和HCl。首先考虑未催化的反应，并且在计算的势垒和测得的速率常数之间发现了极好的一致性。然后用由159个原子组成的活性位点模型研究酶促反应。结果提示了顺式CaaD催化的另一种机制，以及该机制中某些活性位点残基的不同作用

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《Biochemistry》 |2009年第40期|p.9641-9649|共9页
作者
Robin Sevastik Christian P. Whitman* and Fahmi Himo;
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‡Department of Organic Chemistry, Arrhenius Laboratory, Stockholm University, SE-106 91 Stockholm, Sweden, and§Division of Medicinal Chemistry, College of Pharmacy, University of Texas, Austin, Texas 78712;

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2. Cloning,Expression,and Characterization of a cis-3-Chloroacrylic Acid Dehalogenase:Insights into the Mechanistic,Structural,and Evolutionary Relationship between Isomer-Specific 3-Chloroacrylic Acid Dehalogenases [J] . Gerrit J.Poelarends, Hector Serrano, Maria D.Person, Biochemistry . 2004,第3期

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6. Reaction Mechanism of cis-3-Chloroacrylic Acid Dehalogenase - A Theoretical Study [O] . Robin Sevastik, Christian P. Whitman, Fahmi Himo -1

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Reaction Mechanism of cis-3-Chloroacrylic Acid Dehalogenase: A Theoretical Study

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