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首页> 外文期刊>Chemistry: A European journal >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

机译：三酯酶和混杂的二酯酶活性的一种含Di-Co-II的有机磷酸酯降解酶的反应机理

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摘要

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 dshell of the metal ions, high- and low-spin arrangement jointly with the occurrence of antiferromagnetic coupling, have been herein considered.
机译：在簇模型的框架内，在密度泛函理论的基础上研究了农杆菌P230（OpdA）中有机磷酸酯降解酶的二磷酸二Co-II衍生物水解磷酸二甲酯和所得磷酸二酯的反应机理。方法。两种机理均以多步序列进行，并且每个催化循环均始于底物磷原子上金属结合的氢氧化物的亲核攻击，从而导致磷酸酯键的裂解。四个交换相关功能被用于导出蛋白质环境中的势能分布。尽管已确认该酶作为三酯酶更好地起作用，如催化过程的限速步骤中的势垒高度所揭示，但已证实其混杂的能力也水解反应产物。阐明了水分子和外部配位球中的一些残基所起的重要作用，而双核Co-II中心既完成了结构功能，又完成了催化功能。为了正确地描述金属离子的壳的电子结构，本文考虑了高自旋和低自旋的布置以及反铁磁耦合的发生。

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