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

机译:顺-3-氯丙烯酸脱卤酶的反应机理 - 理论研究

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摘要

The reaction mechanism of cis-3-chloroacrylic acid dehalogenase (cis-CaaD) is studied using the density functional theory method B3LYP. This enzyme catalyzes the hydrolytic dehalogenation of cis-3-chloroacrylic acid to yield malonate semialdehyde and HCl. The uncatalyzed reaction is first considered and excellent agreement is found between the calculated barrier and the measured rate constant. The enzymatic reaction is then studied with an active site model consisting of 159 atoms. The results suggest an alternative mechanism for cis-CaaD catalysis and different roles for some active site residues in this mechanism.

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