The working mechanism of the β-carbonic anhydrase degrading carbonyl sulphide (COSase): a theoretical study.
The working mechanism of the β-carbonic anhydrase degrading carbonyl sulphide (COSase): a theoretical study.
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DOI：
10.1039/c4cp05975a
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发表时间：
2015-05
期刊：
影响因子：
--
通讯作者：
Paolo Piazzetta;T. Marino;N. Russo
中科院分区：
文献类型：
--
作者：
Paolo Piazzetta;T. Marino;N. Russo
为了深入了解新型特征酶--羰基硫化物水解酶(COSase)的作用机理，我们采用密度泛函理论框架(B3LYP和M06交换关联泛函)，采用团簇模型方法对COS高效转化为硫化氢和二氧化碳的反应机理进行了详细的理论研究。在反应的最后部分，金属离子不能形成五配位物种。B3LYP-D3和M06势能面具有非常相似的形状。鉴于COS在环境化学中的作用，阐明COS的催化还原具有重要意义。
In order to give insights into the working mechanism of the novel characterized enzyme carbonyl sulphide hydrolase (COSase), which efficiently converts COS into H2S and CO2, we have performed a detailed theoretical investigation using the framework of density functional theory (using B3LYP and M06 exchange-correlation functionals) by the cluster model approach. In the final part of the reaction the metal ion is unable to form a pentacoordinated species. The B3LYP-D3 and M06 potential energy surfaces have a very similar shape. The elucidation of the catalytic reduction of COS is important in view of its role in environmental chemistry.