Quantum chemical study of the mechanism of action of vitamin K epoxide reductase (VKOR)
Quantum chemical study of the mechanism of action of vitamin K epoxide reductase (VKOR)
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DOI：
10.1002/qua.21119
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发表时间：
2006-11-15
影响因子：
2.2
通讯作者：
Pedersen, Lee G.
中科院分区：
文献类型：
--
作者：
Deerfield, David, II;Davis, Charles H.;Pedersen, Lee G.
使用量子力学方法 (B3LYP/6-311G**) 研究了维生素 K 环氧化物还原酶 (VKOR) 作用的可能模型，但过于简单化。机制中所提出的模型中间体的几何形状是能量优化的。最后，比较了所提出的（伪酶）途径的能量学。我们发现这几种途径在能量上都是可行的。一旦三维结构数据确定并可用于 VKOR，这些结果将有助于设计酶促途径的量子力学/分子力学方法 (QM/MM) 研究。 (C) 2006 年 Wiley 期刊公司。
Possible model, but simplistic, mechanisms for the action of vitamin K epoxide reductase (VKOR) are investigated with quantum mechanical methods (B3LYP/6-311G**). The geometries of proposed model intermediates in the mechanisms are energy optimized. Finally, the energetics of the proposed (pseudo-enzymatic) pathways are compared. We find that the several pathways are all energetically feasible. These results will be useful for designing quantum mechanical/molecular mechanical method (QM/MM) studies of the enzymatic pathway once three-dimensional structural data are determined and available for VKOR. (C) 2006 Wiley Periodicals, Inc.