A protein-based model of carbon monoxide dehydrogenase exhibits tunable covalency across cluster oxidation and ligand-bound states

Key Points

• The aim is to explore the tunable covalency of the C-cluster in carbon monoxide dehydrogenase.
• Modeling of the protein-based carbon monoxide dehydrogenase
• Comparison of covalency across different oxidation states
• Analysis of ligand-bound effects on catalytic activity
• Covalency varies significantly between different oxidation states of the C-cluster
• Ligand-binding influences the efficiency of CO2 reduction
• The model accurately replicates the behavior of natural CODH under various conditions