NDLI: Triesterase and Promiscuous Diesterase Activities of a $Di-Co^{II}-Containing$ Organophosphate Degrading Enzyme Reaction Mechanisms

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Triesterase and Promiscuous Diesterase Activities of a $Di-Co^{II}-Containing$ Organophosphate Degrading Enzyme Reaction Mechanisms

Content Provider	World Health Organization (WHO)-Global Index Medicus
Author	Pinto, Gaspar Russo, Nino Alberto, Marta E. Toscano, Marirosa
Description	Author Affiliation: Alberto ME ( Dipartimento di Chimica e Tecnologie Chimiche and Centro di Calcolo ad Alte Prestazioni per Elaborazioni Parallele e Distribuite-Centro d'Eccellenza MIUR, Università della Calabria, 87036 Arcavacata di Rende (CS) (Italy).)
Abstract	The reaction mechanism for the hydrolysis of trimethyl phosphate and of the obtained phosphodiester by the $di-Co^{II}$ derivative of organophosphate degrading enzyme from Agrobacterium radiobacter P230(OpdA), have been investigated at density functional level of theory in the framework of the cluster model approach. Both mechanisms proceed by a multistep sequence and each catalytic cycle begins with the nucleophilic attack by a metal-bound hydroxide on the phosphorus atom of the substrate, leading to the cleavage of the phosphate-ester bond. Four exchange-correlation functionals were used to derive the potential energy profiles in protein environments. Although the enzyme is confirmed to work better as triesterase, as revealed by the barrier heights in the rate-limiting steps of the catalytic processes, its promiscuous ability to hydrolyze also the product of the reaction has been confirmed. The important role played by water molecules and some residues in the outer coordination sphere has been elucidated, while the binuclear $Co^{II}$ center accomplishes both structural and catalytic functions. To correctly describe the electronic configuration of the d shell of the metal ions, high- and low-spin arrangement jointly with the occurrence of antiferromagnetic coupling, have been herein considered.
ISSN	09476539
e-ISSN	15213765
Journal	Chemistry - A European Journal
Issue Number	9
Volume Number	21
Language	English
Publisher	Wiley-VCH;ChemPubSoc Europe
Publisher Date	2015-02-23
Publisher Place	Germany
Access Restriction	Open
Subject Keyword	Cobalt Chemistry Esterases Organophosphorus Compounds Binding Sites Biocatalysis Crystallography, X-Ray Magnets Models, Molecular Substrate Specificity Research Support, Non-U.S. Gov't
Content Type	Text
Resource Type	Article
Subject	Organic Chemistry Catalysis

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