Theoretical insights into the aerobic hydrogenase activity of molybdenum-copper CO dehydrogenase
The Mo/Cu-dependent CO dehydrogenase from O. carboxidovorans is an enzyme that is able to catalyse CO oxidation to CO2; moreover, it also expresses hydrogenase activity, as it is able to oxidize H2. Here, we have studied the dihydrogen oxidation catalysis by this enzyme using QM/MM calculations. Our results indicate that the equatorial oxo ligand of Mo is the best suited base for catalysis. Moreov