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[FeFe]酶的量子精制表明dithiomethylamine配体存在

Ulf Ryde¹, Claudio Greco, Luca De Gioia

¹Theoretical Chemistry, Lund University, P.O. Box 124, SE-221 00 Lund, Sweden. Ulf.Ryde@teokem.lu.se

Journal of the American Chemical Society

|March 17, 2010

概括

根据晶体学数据的量子精细化,[FeFe]化酶中的dithiolate连接体可能含有桥头原子. 这一发现解决了关于活跃地点的争论.

科学领域:

生物化学生物化学
生物有机化学生物有机化学
结构生物学结构生物学

背景情况:

[FeFe]基酶是生物代谢的关键酶.
在活性位点中,dithiolate连接体的精确结构仍在争论中.
以前的研究表明,或氧作为桥头原子.

研究的目的:

为了确定[FeFe]化酶中dithiolate连接体的正确桥头原子 (C,N或O).
调和与实验和理论数据相矛盾的关于活跃地点结构的数据.

主要方法:

[FeFe]酶的晶体结构的量子提炼.
测试了五种不同的dithiolate连接体模型 (X = CH2,NH2(+),NH,O).
用密度函数理论 (DFT) 计算替代标准分子力学为活性位点.

主要成果:

具有桥头原子的结构提供了最适合晶体学数据的结构.
量子精制实现了DFT精度和晶体学数据之间的最佳平衡.

结论:

在[FeFe]化酶中的dithiolate连接体很可能具有桥头原子.
量子精制是一种强大的技术,用于准确地确定金属酶的结构.

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