Measurement and Prediction of Chlorine Kinetic Isotope Effects in Enzymatic Systems.

Lukasz Szatkowski, Rabindra Nath Manna, Anna Grzybkowska, Rafał Kamiński, Agnieszka Dybala-Defratyka, Piotr Paneth

Journal: Methods in enzymology 2018;596():179-215

PMID: 28911771

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Abstract

Approaches to determine chlorine kinetic isotope effects (Cl-KIEs) on enzymatic dehalogenations are discussed and illustrated by representative examples. Three aspects are considered. First methodology for experimental measurement of Cl-KIEs, with stress being on FAB-IRMS technique developed in our laboratory, is described. Subsequently, we concentrate our discussion on the consequences of reaction complexity in the interpretation of experimental values, a problem especially important in cases of polychlorinated reactants. The most fruitful studies of enzymatic dehalogenations by Cl-KIEs require their theoretical evaluation, hence the computational focus of the second part of this chapter.

Address: University of Arizona, Department of Chemistry and Biochemistry, Tucson, AZ, United States.; Indian Association for the Cultivation of Science, Physical Chemistry, Kolkata, West Bengal, India.; Elucidation of Biosynthesis by Isotopic Spectrometry Group, CEISAM, University of Nantes-CNRS UMR6230, Nantes, France.; Lodz University of Technology, Faculty of Chemistry, Institute of Applied Radiation Chemistry, Lodz, Poland.; Lodz University of Technology, Faculty of Chemistry, Institute of Applied Radiation Chemistry, Lodz, Poland. Electronic address: [email protected].; Lodz University of Technology, Faculty of Chemistry, Institute of Applied Radiation Chemistry, Lodz, Poland. Electronic address: [email protected].

DOI: 10.1016/bs.mie.2017.07.021

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MeSH Terms: Bacterial Proteins, Biocatalysis, Chlorine, Enzyme Assays, Halogenation, Hydrolases, Isotopes, Kinetics, Models, Chemical, Software