ArticleJournal of the American Chemical Society2014
Structural characterization of CO-inhibited Mo-nitrogenase by combined application of nuclear resonance vibrational spectroscopy, extended X-ray absorption fine structure, and density functional theory: new insights into the effects of CO binding and the role of the interstitial atom.
Article in Journal of the American Chemical Society, 2014. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 30 papers.
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Who cites it
30 citing papers in PubMed.
- Recasting Nitrogenase's Carbide Role as a Beating Heart of Steel: A Joint Inorganic and Organic Perspective for μInorganic chemistry · 2026Article
- Hydroxo-bridged active site of flavodiiron NO reductase revealed by NRVS and DFT.Proceedings of the National Academy of Sciences of the United States of America · 2026Article
- Practical issues in nuclear resonant vibrational spectroscopy for measuring biological samples: special problems, solutions and some perspectives.Applied spectroscopy reviews · 2025Article
- NRVS of FeS cluster proteins & models - A bestiary of nifty normal modes.Journal of inorganic biochemistry · 2025Review
- Biomimetic [MFeInorganic chemistry · 2025Article
- The HD Reaction of Nitrogenase: a Detailed Mechanism.Chemistry (Weinheim an der Bergstrasse, Germany) · 2023Article
- Synergetic Antimicrobial Activity and Mechanism of Clotrimazole-Linked CO-Releasing Molecules.ACS bio & med chem Au · 2022Article
- Nitrogenase Chemistry at 10 Kelvin─Phototautomerization and Recombination of CO-Inhibited α-H195Q Enzyme.Inorganic chemistry · 2022Article
- The Conversion of Carbon Monoxide and Carbon Dioxide by Nitrogenases.Chembiochem : a European journal of chemical biology · 2022Review
- Analysis of the Geometric and Electronic Structure of Spin-Coupled Iron-Sulfur Dimers with Broken-Symmetry DFT: Implications for FeMoco.Journal of chemical theory and computation · 2022Article
- From inert gas to fertilizer, fuel and fine chemicals: NCatalysis today · 2022Article
- Carbon Monoxide Binding to the Iron-Molybdenum Cofactor of Nitrogenase: a Detailed Quantum Mechanics/Molecular Mechanics Investigation.Inorganic chemistry · 2021Article
- Nuclear Resonance Vibrational Spectroscopy: A Modern Tool to Pinpoint Site-Specific Cooperative Processes.Crystals · 2021Article
- The Spectroscopy of Nitrogenases.Chemical reviews · 2020Review
- Reduction of Substrates by Nitrogenases.Chemical reviews · 2020Review
- A combined Far-FTIR, FTIR Spectromicroscopy, and DFT Study of the Effect of DNA Binding on the [4Fe4S] Cluster Site in EndoIII.Scientific reports · 2020Article
- Resolving the structure of the EChemical science · 2019Article
- Spectroscopic X-ray and Mössbauer Characterization of MInorganic chemistry · 2019Article
- Computational Approach to Molecular Catalysis by 3d Transition Metals: Challenges and Opportunities.Chemical reviews · 2019Article
- A Thermodynamic Model for Redox-Dependent Binding of Carbon Monoxide at Site-Differentiated, High Spin Iron Clusters.Journal of the American Chemical Society · 2018Article
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Authors and funding
11 authors.
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Abstract
The properties of CO-inhibited Azotobacter vinelandii (Av) Mo-nitrogenase (N2ase) have been examined by the combined application of nuclear resonance vibrational spectroscopy (NRVS), extended X-ray absorption fine structure (EXAFS), and density functional theory (DFT). Dramatic changes in the NRVS are seen under high-CO conditions, especially in a 188 cm(-1) mode associated with symmetric breathing of the central cage of the FeMo-cofactor. Similar changes are reproduced with the α-H195Q N2ase variant. In the frequency region above 450 cm(-1), additional features are seen that are assigned to Fe-CO bending and stretching modes (confirmed by (13)CO isotope shifts). The EXAFS for wild-type N2ase shows evidence for a significant cluster distortion under high-CO conditions, most dramatically in the splitting of the interaction between Mo and the shell of Fe atoms originally at 5.08 Å in the resting enzyme. A DFT model with both a terminal -CO and a partially reduced -CHO ligand bound to adjacent Fe sites is consistent with both earlier FT-IR experiments, and the present EXAFS and NRVS observations for the wild-type enzyme. Another DFT model with two terminal CO ligands on the adjacent Fe atoms yields Fe-CO bands consistent with the α-H195Q variant NRVS. The calculations also shed light on the vibrational "shake" modes of the interstitial atom inside the central cage, and their interaction with the Fe-CO modes. Implications for the CO and N2 reactivity of N2ase are discussed.
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