Reaction Mechanism of cis-3-Chloroacrylic Acid Dehalogenase: A Theoretical Study
2009 (English)In: Biochemistry, ISSN 0006-2960, E-ISSN 1520-4995, Vol. 48, no 40, 9641-9649 p.Article in journal (Refereed) Published
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.
Active site, Active site residues, B3LYP density functional, Dehalogenase, Enzymatic reaction, Malonates, Reaction mechanism, Theoretical study, Uncatalyzed reactions, Acids, Rate constants
IdentifiersURN: urn:nbn:se:kth:diva-26362DOI: 10.1021/bi900879aISI: 000270459100034OAI: oai:DiVA.org:kth-26362DiVA: diva2:372006
QC 201011232010-11-232010-11-232010-11-23Bibliographically approved