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Reaction Mechanism of cis-3-Chloroacrylic Acid Dehalogenase: A Theoretical Study
Department of Organic Chemistry, Arrhenius Laboratory, Stockholm University.
Division of Medicinal Chemistry, College of Pharmacy, University of Texas.
Department of Organic Chemistry, Arrhenius Laboratory, Stockholm University.
2009 (English)In: Biochemistry, ISSN 0006-2960, E-ISSN 1520-4995, Vol. 48, no 40, 9641-9649 p.Article in journal (Refereed) Published
Abstract [en]

The reaction mechanism of cis-3-chloroacrylic acid dehalogenase (cis-CaaD) is studied using the B3LYP density functional theory method. 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.

Place, publisher, year, edition, pages
2009. Vol. 48, no 40, 9641-9649 p.
Keyword [en]
Active site, Active site residues, B3LYP density functional, Dehalogenase, Enzymatic reaction, Malonates, Reaction mechanism, Theoretical study, Uncatalyzed reactions, Acids, Rate constants
National Category
Industrial Biotechnology
URN: urn:nbn:se:kth:diva-26362DOI: 10.1021/bi900879aISI: 000270459100034OAI: diva2:372006
QC 20101123Available from: 2010-11-23 Created: 2010-11-23 Last updated: 2010-11-23Bibliographically approved

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Sevastik, RobinHimo, Fahmi
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