ArticleJournal of biological inorganic chemistry : JBIC : a publication of the Society of Biological Inorganic Chemistry2018
Reaction mechanism of formate dehydrogenase studied by computational methods.
Article in Journal of biological inorganic chemistry : JBIC : a publication of the Society of Biological Inorganic Chemistry, 2018. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 23 papers.
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Who cites it
23 citing papers in PubMed, 50 citations in OpenAlex.
- Recent Progress in Understanding the Mechanism of Formate Dehydrogenases.Chembiochem : a European journal of chemical biology · 2026Review
- Room-temperature crystal structure of a metal-dependent W-formate dehydrogenase by serial synchrotron crystallography.Acta crystallographica. Section D, Structural biology · 2026Article
- Semiartificial COChemical reviews · 2026Review
- Structural Insights Into COAngewandte Chemie (International ed. in English) · 2026Article
- Solar-Driven Paired COJournal of the American Chemical Society · 2025Article
- Closing the Loop in the Carbon Cycle: Enzymatic Reactions Housed in Metal-Organic Frameworks for COApplied biochemistry and biotechnology · 2025Review
- Mechanism of Action of Formate Dehydrogenases.Journal of the American Chemical Society · 2024Article
- Understanding the role of negative charge in the scaffold of an artificial enzyme for COJournal of biological inorganic chemistry : JBIC : a publication of the Society of Biological Inorganic Chemistry · 2024Article
- Substrate-dependent oxidative inactivation of a W-dependent formate dehydrogenase involving selenocysteine displacement.Chemical science · 2024Article
- Transcriptional Reprogramming ofJournal of fungi (Basel, Switzerland) · 2023Article
- Structure and function relationship of formate dehydrogenases: an overview of recent progress.IUCrJ · 2023Review
- Biological and Catalytic Properties of Selenoproteins.International journal of molecular sciences · 2023Review
- Reactivity of a Dithiocarbamate-Ligated [WInorganic chemistry · 2023Article
- Electrochemical Kinetics Support a Second Coordination Sphere Mechanism in Metal-Based Formate Dehydrogenase.Angewandte Chemie (International ed. in English) · 2023Article
- Tracking W-Formate Dehydrogenase Structural Changes During Catalysis and Enzyme Reoxidation.International journal of molecular sciences · 2022Article
- Infrared Spectroscopy Elucidates the Inhibitor Binding Sites in a Metal-Dependent Formate Dehydrogenase.Chemistry (Weinheim an der Bergstrasse, Germany) · 2022Article
- Second and Outer Coordination Sphere Effects in Nitrogenase, Hydrogenase, Formate Dehydrogenase, and CO Dehydrogenase.Chemical reviews · 2022Review
- Spectroscopic and Structural Characterization of ReducedACS chemical biology · 2022Article
- Article
- Energetics for COThe journal of physical chemistry. B · 2022Article
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2 authors at 1 institution in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Formate dehydrogenases (FDHs) are metalloenzymes that catalyse the reversible conversion of formate to carbon dioxide. Since such a process may be used to combat the greenhouse effect, FDHs have been extensively studied by experimental and theoretical methods. However, the reaction mechanism is still not clear; instead five putative mechanisms have been suggested. In this work, the reaction mechanism of FDH was studied by computational methods. Combined quantum mechanical and molecular mechanic (QM/MM) optimisations were performed to obtain the geometries. To get more accurate energies and obtain a detailed account of the surroundings, big-QM calculations with a very large (1121 atoms) QM region were performed. Our results indicate that the formate substrate does not coordinate directly to Mo when it enters the oxidised active site of the FDH, but instead resides in the second coordination sphere. The sulfido ligand abstracts a hydride ion from the substrate, giving a Mo(IV)-SH state and a thiocarbonate ion attached to Cys196. The latter releases CO
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