氧化状态分配给催化酶的氧化状态分配
Nathan J Beal1, Patrick J O'Malley1
1School of Chemistry, The University of Manchester , Oxford Road, Manchester, M13 9PL, United Kingdom.
Journal of the American Chemical Society
|March 24, 2016
概括
这项研究使用计算方法在酶活性位点重新分配了的氧化状态. 结果表明基板水与Mn ((IV) 结合,这与之前的实验解释相反.
科学领域:
- 生物化学 生物化学
- 计算化学的计算化学
- 酶学 是一种酶学.
背景情况:
- (III/IV) 催化酶活性位点对于活性氧物种的排毒至关重要.
- 精确的氧化状态的分配对于理解酶机制至关重要.
研究的目的:
- 解决超氧化 (III/IV) 催化酶活性位点中离子的氧化状态分配.
- 为了确定活跃地点内的基板水的协调位置.
主要方法:
- 使用破碎对称密度函数理论 (DFT) 的计算.
- 为-14,氧-17,-1核计算的超细合常量.
- 将计算的超细合与实验数据进行比较.
主要成果:
- 证明了基板水与Mn (IV) 离子的坐标.
- 表明计算的超细合支持与之前提出的不同氧化状态的分配.
- 识别了的氧化状态,与仅通过实验测量所建议的相反.
结论:
- 这项研究纠正了以前指定的离子在催化酶活性部位的氧化状态.
- 为 (III/IV) 催化酶机制提供了一个更准确的模型.
- 突出了DFT计算在改进金属酶活性位点的实验解释中的实用性.
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