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FeMoco的E3状态:一个化物,两个化物或二?
Yunjie Pang1,2, Ragnar Bjornsson2,3
1College of Chemistry, Beijing Normal University, 100875, Beijing, China.
Physical chemistry chemical physics : PCCP
|July 31, 2023
概括
这项研究研究了Mo基酶中铁合因子 (FeMoco) 的E3氧化还原状态,揭示了灵活的化物协调. 研究表明,在实验条件下可能存在多个化物异构体,影响酶功能.
科学领域:
- 生物化学 生化学
- 计算化学的计算化学
- 酶学 是一种酶学.
背景情况:
- 化物在Mo酶内的铁合因子 (FeMoco) 的减少状态中至关重要.
- 该E3氧化还原状态的结构和反应性在很大程度上是未知的,这阻碍了对固定的机制理解.
研究的目的:
- 系统地探索FeMoco的E3氧化还原状态的能量表面.
- 为了比较各种单双化物异构体的稳定性和特性.
- 为了研究在E3状态下二 (N2) 结合的潜力.
主要方法:
- 量子力学/分子力学 (QM/MM) 建模被用来探索FeMoco的E3氧化还原状态.
- 用于计算的各种密度函数理论 (DFT) 函数,包括r2SCAN,TPSSh,B97-D3和B3LYP*.
- 这项研究比较了化物协调,桥接与终端硫基组,以及三重质子碳化物模型.
主要成果:
- 三种最稳定的E3异构体具有开放带硫化物桥梁和特定的化物配置或二联体.
- DFT函数通常同意这些E3异构体的稳定性,尽管B3LYP*预测了一种不太可能的碳化物异构体.
- 探索了N2与E3状态的结合,显示了与Fe2或Fe6的潜在结合,但预测为轻度内热.
结论:
- FeMoco的E3氧化还原状态表现出灵活的化物协调,表明多个异构体的共存.
- E3状态不太可能有效地结合N2,与E4状态形成鲜明对比.
- 需要进一步的实验和计算研究来充分阐明E3状态在酶催化中的作用.
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