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首页> 外文期刊>ACS catalysis >Mechanism of the Glutathione Persulfide Oxidation Process Catalyzed by Ethylmalonic Encephalopathy Protein 1
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Mechanism of the Glutathione Persulfide Oxidation Process Catalyzed by Ethylmalonic Encephalopathy Protein 1

机译：乙基丙二酸脑病蛋白1催化谷胱甘肽过硫化物氧化的机理

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摘要

Ethylmalonic encephalopathy protein 1 (ETHEI) is a beta-lactamase fold-containing protein, which is related to the increased cellular levels of hydrogen sulfide. ETHEI is essential for the survival of a range of organisms and catalyzes the oxidation of glutathione persulfide (GSSH). Currently, the catalytic mechanism of ETHEI still remains unclear, despite a catalytic cycle that has been suggested from the crystal structure and a proposal for the mechanistically related cysteine dioxygenase (CDO). In this Article, we performed a series of quantum mechanical/molecular mechanical (QM/MM) calculations on the substrate GSSH oxidation by human ETHEI. Our calculation results reveal that the ground state of the iron(10-superoxo reactant is quintet, which can be described as GSS(+center dot)-Fe(II)-O-2(center dot), and the most feasible reaction channel was found to start from the cleavage of dioxygen and a concerted attack of distal oxygen on the sulfur atom of the substrate, forming the metal-bound activated oxygen and a sulfite intermediate. Moreover, the reaction starts from a quintet ground-state reactant, undergoes a triplet intermediate, and finally generates the septet product rather than the reaction of CDO, which starts from a singlet-quintet crossing.
机译：丙二酸脑病蛋白1（ETHEI）是一种含β-内酰胺酶折叠的蛋白，与细胞中硫化氢水平的升高有关。 ETHEI对于多种生物的生存至关重要，并催化谷胱甘肽过硫化物（GSSH）的氧化。目前，尽管从晶体结构和机械相关的半胱氨酸双加氧酶（CDO）的建议中提出了催化循环，但是ETHEI的催化机理仍然不清楚。在本文中，我们对人类ETHEI对底物GSSH的氧化进行了一系列的量子力学/分子力学（QM / MM）计算。我们的计算结果表明，铁（10-超氧代反应物）的基态为五重态，可以描述为GSS（+中心点）-Fe（II）-O-2（中心点），并且是最可行的反应通道被发现是从双氧的裂解开始，远端氧协同作用于底物的硫原子上，形成了与金属结合的活性氧和亚硫酸盐中间体，而且该反应从五重态基态反应物开始，一个三重态中间体，最后生成七肽产物，而不是CDO反应，后者是从单重态与五重态杂交开始的。

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