ArticleInorganic chemistry2011
Comparative assessment of the composition and charge state of nitrogenase FeMo-cofactor.
Article in Inorganic chemistry, 2011. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 26 papers.
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Who cites it
26 citing papers in PubMed.
- Bioinspired Framework Catalysts: From Enzyme Immobilization to Biomimetic Catalysis.Chemical reviews · 2023Review
- Connecting the geometric and electronic structures of the nitrogenase iron-molybdenum cofactor through site-selectiveNature chemistry · 2023Article
- Two Shared Icosahedral Metallacarboranes through Iron: A Joint Experimental and Theoretical Refinement of Mössbauer Spectrum in [Fe(1,2-CACS omega · 2023Article
- Understanding the Electronic Structure Basis for NInorganic chemistry · 2023Article
- Carbon Monoxide Binding to the Iron-Molybdenum Cofactor of Nitrogenase: a Detailed Quantum Mechanics/Molecular Mechanics Investigation.Inorganic chemistry · 2021Article
- Postbiosynthetic modification of a precursor to the nitrogenase iron-molybdenum cofactor.Proceedings of the National Academy of Sciences of the United States of America · 2021Article
- Reactivity, Mechanism, and Assembly of the Alternative Nitrogenases.Chemical reviews · 2020Review
- The Spectroscopy of Nitrogenases.Chemical reviews · 2020Review
- Reduction of Substrates by Nitrogenases.Chemical reviews · 2020Review
- Structural evidence for a dynamic metallocofactor during NScience (New York, N.Y.) · 2020Article
- Assignment of protonatedCommunications chemistry · 2020Article
- A model for dinitrogen binding in the EChemical science · 2019Article
- Preliminary Assignment of Protonated and Deprotonated Homocitrates in Extracted FeMo-Cofactors by Comparisons with Molybdenum(IV) Lactates and Oxidovanadium Glycolates.Inorganic chemistry · 2019Article
- Critical computational analysis illuminates the reductive-elimination mechanism that activates nitrogenase for NProceedings of the National Academy of Sciences of the United States of America · 2018Article
- Reactivity of hydride bridges in a high-spin [FeChemical science · 2017Article
- Insight into the Iron-Molybdenum Cofactor of Nitrogenase from Synthetic Iron Complexes with Sulfur, Carbon, and Hydride Ligands.Journal of the American Chemical Society · 2016Review
- X-ray Absorption and Emission Spectroscopic Studies of [L2Fe2S2](n) Model Complexes: Implications for the Experimental Evaluation of Redox States in Iron-Sulfur Clusters.Inorganic chemistry · 2016Article
- Nitrogenase FeMoco investigated by spatially resolved anomalous dispersion refinement.Nature communications · 2016Article
- Combining a Nitrogenase Scaffold and a Synthetic Compound into an Artificial Enzyme.Angewandte Chemie (International ed. in English) · 2015Article
- The discovery of Mo(III) in FeMoco: reuniting enzyme and model chemistry.Journal of biological inorganic chemistry : JBIC : a publication of the Society of Biological Inorganic Chemistry · 2015Review
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Abstract
A significant limitation in our understanding of the molecular mechanism of biological nitrogen fixation is the uncertain composition of the FeMo-cofactor (FeMo-co) of nitrogenase. In this study we present a systematic, density functional theory-based evaluation of spin-coupling schemes, iron oxidation states, ligand protonation states, and interstitial ligand composition using a wide range of experimental criteria. The employed functionals and basis sets were validated with molecular orbital information from X-ray absorption spectroscopic data of relevant iron-sulfur clusters. Independently from the employed level of theory, the electronic structure with the greatest number of antiferromagnetic interactions corresponds to the lowest energy state for a given charge and oxidation state distribution of the iron ions. The relative spin state energies of resting and oxidized FeMo-co already allowed exclusion of certain iron oxidation state distributions and interstitial ligand compositions. Geometry-optimized FeMo-co structures of several models further eliminated additional states and compositions, while reduction potentials indicated a strong preference for the most likely charge state of FeMo-co. Mössbauer and ENDOR parameter calculations were found to be remarkably dependent on the employed training set, density functional, and basis set. Overall, we found that a more oxidized [Mo(IV)-2Fe(II)-5Fe(III)-9S(2-)-C(4-)] composition with a hydroxyl-protonated homocitrate ligand satisfies all of the available experimental criteria and is thus favored over the currently preferred composition of [Mo(IV)-4Fe(II)-3Fe(III)-9S(2-)-N(3-)] from the literature.
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