Computational Modeling of the Interaction of Molecular Oxygen with the miniSOG Protein—A Light Induced Source of Singlet Oxygen

Interaction of molecular oxygen 3O2 with the flavin-dependent protein miniSOG after light illumination results in creation singlet 1O2 and superoxide O2●−. Despite recently resolved crystal structures variants, oxygen-binding sites near flavin chromophore are poorly characterized. We report computational studies protein−oxygen systems using dynamics (MD) simulations force-field interaction potentials quantum mechanics/molecular mechanics (QM/MM) for original mutated protein. found several pockets pointed out possible tunnels bridging bulk solvent isoalloxazine ring chromophore. These findings provide an essential step toward understanding photophysical properties miniSOG—an important photosensitizer.