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Chlorine kinetic isotope effects on the haloalkane dehalogenase reaction
Uppsala University, Disciplinary Domain of Science and Technology, Biology, Department of Bioorganic Chemistry.
Uppsala University, Disciplinary Domain of Medicine and Pharmacy, Faculty of Medicine, Department of Medical Biochemistry and Microbiology.
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Biochemistry and Organic Chemistry.
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2001 (English)In: Journal of the American Chemical Society, ISSN 0002-7863, E-ISSN 1520-5126, Vol. 123, no 19, 4550-4555 p.Article in journal (Refereed) Published
Abstract [en]

We have found chlorine kinetic isotope effects on the dehalogenation catalyzed by haloalkane dehalogenase from Xanthobacter autotrophicus GJ10 to be 1.0045 ± 0.0004 for 1,2-dichloroethane and 1.0066 ± 0.0004 for 1-chlorobutane. The latter isotope effect approaches the intrinsic chlorine kinetic isotope effect for the dehalogenation step. The intrinsic isotope effect has been modeled using semiempirical and DFT theory levels using the ONIOM QM/QM scheme. Our results indicate that the dehalogenation step is reversible; the overall irreversibility of the enzyme-catalyzed reaction is brought about by a step following the dehalogenation.

Place, publisher, year, edition, pages
2001. Vol. 123, no 19, 4550-4555 p.
Keyword [en]
HYDRIDE-ION TRANSFER, HALIDE-BINDING-SITE, X-RAY STRUCTURE, ACTIVE-SITE, DIHYDROFOLATE-REDUCTASE, CATALYTIC MECHANISM, 4-CHLOROBENZOYL-COENZYME-A DEHALOGENASE, TETRACHLOROHYDROQUINONE DEHALOGENASE, MOLECULAR-DYNAMICS, S(N)2 DISPLACEMENT
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Chemical Sciences
Identifiers
URN: urn:nbn:se:uu:diva-37653DOI: 10.1021/ja003503dISI: 000168634700022OAI: oai:DiVA.org:uu-37653DiVA: diva2:65552
Note
Addresses: Paneth P, Lodz Tech Univ, Dept Chem, Zeromskiego 116, PL-90924 Lodz, Poland. Lodz Tech Univ, Dept Chem, PL-90924 Lodz, Poland. Univ Uppsala, Ctr Biomed, Dept Biochem, S-75123 Uppsala, Sweden. Univ Uppsala, Dept Chem, S-75121 Uppsala, Sweden.Available from: 2008-06-11 Created: 2008-06-11 Last updated: 2017-12-06Bibliographically approved

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Widersten, Mikael

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