期刊
INORGANIC CHEMISTRY
卷 53, 期 6, 页码 2760-2762出版社
AMER CHEMICAL SOC
DOI: 10.1021/ic500091k
关键词
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资金
- Research Council of Norway [179568/V30]
- NOTUR [NN4654K]
The full reaction mechanism of nitrite hydratase has remained elusive, despite extensive theoretical and experimental studies. A novel reaction mechanism for nitrile hydratase is proposed here, with remarkable features and very feasible barriers. Our results, obtained on the basis of large quantum-mechanical active site models, identify Cys-SO- as the nucleophile, performing a direct nucleophilic attack on the metal-coordinated nitrile. This implies the formation of an intriguing cyclic intermediate, which subsequently is cleaved through attack of the axial cysteine on the sulfenate, thereby forming a disulfide bond. In this mechanism, nitrile hydration occurs without directly involving a water molecule. Subsequent water-mediated disulfide cleavage regenerates the active site. This is the first example of a disulfide switch directly implicated in an enzymatic reaction mechanism.
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