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Bond-valence analyses of the crystal structures of FeMo/V cofactors in FeMo/V proteins.
Acta Crystallographica Section D ( IF 2.6 ) Pub Date : 2020-05-01 , DOI: 10.1107/s2059798320003952
Wan Ting Jin 1 , Min Yang 1 , Shuang Shuang Zhu 1 , Zhao Hui Zhou 1
Affiliation  

The bond‐valence method has been used for valence calculations of FeMo/V cofactors in FeMo/V proteins using 51 crystallographic data sets of FeMo/V proteins from the Protein Data Bank. The calculations show molybdenum(III) to be present in MoFe7S9C(Cys)(HHis)[R‐(H)homocit] (where H4homocit is homocitric acid, HCys is cysteine and HHis is histidine) in FeMo cofactors, while vanadium(III) with a more reduced iron complement is obtained for FeV cofactors. Using an error analysis of the calculated valences, it was found that in FeMo cofactors Fe1, Fe6 and Fe7 can be unambiguously assigned as iron(III), while Fe2, Fe3, Fe4 and Fe5 show different degrees of mixed valences for the individual Fe atoms. For the FeV cofactors in PDB entry 5n6y, Fe4, Fe5 and Fe6 correspond to iron(II), iron(II) and iron(III), respectively, while Fe1, Fe2, Fe3 and Fe7 exhibit strongly mixed valences. Special situations such as CO‐bound and selenium‐substituted FeMo cofactors and O(N)H‐bridged FeV cofactors are also discussed and suggest rearrangement of the electron configuration on the substitution of the bridging S atoms.

中文翻译:

FeMo / V蛋白质中FeMo / V辅助因子的晶体结构的键价分析。

结合价方法已用于使用来自蛋白质数据库的51个MoMo / V蛋白质晶体学数据集计算FeMo / V蛋白质中FeMo / V辅因子的价。计算表明,MoFe 7 S 9 C(Cys)(HHis)[ R-(H)homocit](其中H 4FeMo辅助因子中的纯合子是高柠檬酸,HCys是半胱氨酸,HHis是组氨酸,而FeV辅助因子则获得了铁补体含量降低的钒(III)。通过对计算的化合价的误差分析,发现在FeMo辅助因子中,Fe1,Fe6和Fe7可以明确分配为铁(III),而Fe2,Fe3,Fe4和Fe5对各个Fe原子显示不同程度的混合化合价。对于PDB条目5n6y中的FeV辅因子,Fe4,Fe5和Fe6分别对应于铁(II),铁(II)和铁(III),而Fe1,Fe2,Fe3和Fe7则显示出很强的混合价。还讨论了特殊情况,例如CO结合和硒取代的FeMo辅助因子以及O(N)H桥联的FeV辅助因子,它们暗示了在桥接S原子取代时电子构型的重排。
更新日期:2020-05-01
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