Proton Transfer Pathways in Nitrogenase with and without Dissociated S2B
Nitrogenase is the only enzyme that can convert N2 to NH3. Crystallographic structures have indicated that one of the sulfide ligands of the active-site FeMo cluster, S2B, can be replaced by an inhibitor, like CO and OH−, and it has been suggested that it may be displaced also during the normal reaction. We have investigated possible proton transfer pathways within the FeMo cluster during the