Density functional theory calculations on the Fe_2S _2(Arg)(SCys)(SSCys)_2 cluster in HydE: Unique electronic structure and redox properties

Dey A.

首页> 外文期刊>Inorganic Chemistry: A Research Journal that Includes Bioinorganic, Catalytic, Organometallic, Solid-State, and Synthetic Chemistry and Reaction Dynamics >Density functional theory calculations on the Fe_2S _2(Arg)(SCys)(SSCys)_2 cluster in HydE: Unique electronic structure and redox properties

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Density functional theory calculations on the Fe_2S _2(Arg)(SCys)(SSCys)_2 cluster in HydE: Unique electronic structure and redox properties

机译：HydE中Fe_2S _2（Arg）（SCys）（SSCys）_2团簇的密度泛函理论计算：独特的电子结构和氧化还原性质

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A Fe_2S_2 cluster with unprecedented CysSS- (cysteinepersulfide) coordination has been observed crystallographically in the AdoMet-dependent hydrogenase maturase enzyme HydE. Geometry-optimized density functional theory calculations are used to develop an electronic structure description of this unusual cluster. The results indicate that the CysSS - ligand is unique because it can act as a donor as well as an acceptor ligand. This is due to the presence of S-S π~* (occupied) and S-S ω~* (unoccupied) orbitals in this ligand. Extensive back-bonding is observed between the cluster and the S-S ω~* orbital. The back-bonding is significantly higher in the reduced state, which is calculated to shift the reduction potential of this Fe_2S_2 cluster by +400 mV in the gas phase relative to a CysS--coordinated Fe _2S_2 cluster model of BioB.

机译：在依赖AdoMet的氢化酶成熟酶HydE中，从晶体学上观察到了具有前所未有的CysSS-（半胱氨酸过硫）配位的Fe_2S_2簇。几何优化的密度泛函理论计算用于开发此异常簇的电子结构描述。结果表明，CysSS-配体是独特的，因为它既可以充当供体也可以充当受体配体。这是由于在该配体中存在S-Sπ〜*（占据）和S-Sω〜*（未占据）轨道。在团簇和S-Sω〜*轨道之间观察到广泛的反向结合。相对于BioB的CysS配位的Fe _2S_2团簇模型，还原状态下的反向键合明显更高，其计算方法是使该Fe_2S_2团簇的还原电位在气相中移动+400 mV。

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《Inorganic Chemistry: A Research Journal that Includes Bioinorganic, Catalytic, Organometallic, Solid-State, and Synthetic Chemistry and Reaction Dynamics》 |2011年第2期|共3页
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Dey A.;
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Density functional theory calculations on the Fe_2S _2(Arg)(SCys)(SSCys)_2 cluster in HydE: Unique electronic structure and redox properties

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