QM/MM 计算揭示了钒氮酶晶体结构中的桥连羟基金属基团。
QM/MM calculations reveal a bridging hydroxo group in a vanadium nitrogenase crystal structure.
机构信息
Science Institute, University of Iceland, Dunhagi 3, 107 Reykjavik, Iceland.
出版信息
Chem Commun (Camb). 2018 Jun 28;54(53):7310-7313. doi: 10.1039/c8cc03793k.
PMID:29882938
Abstract
A new 1.2 Å crystal structure of vanadium nitrogenase, isolated under turnover conditions, recently revealed a light atom ligand (OH or NH) replacing the bridging S2B sulfide of the FeV cofactor. QM/MM calculations on the new structure now reveal the light-atom ligand to be a bridging hydroxo group, probably derived from water binding to the cofactor.
摘要
最近，一个在周转条件下分离得到的 1.2 Å 钒氮酶晶体结构揭示了一个轻原子配体（OH 或 NH）取代了 FeV 辅因子的桥接 S2B 硫化物。对新结构的 QM/MM 计算表明，该轻原子配体是一个桥接的羟基金属配体，可能来自于与辅因子结合的水分子。
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