Computational Modeling of the Interaction of Molecular Oxygen with the miniSOG Protein—A Light Induced Source of Singlet Oxygen
2023
Igor Polyakov | Anna Kulakova | Alexander Nemukhin
Interaction of molecular oxygen <sup>3</sup>O<sub>2</sub> with the flavin-dependent protein miniSOG after light illumination results in creation of singlet oxygen <sup>1</sup>O<sub>2</sub> and superoxide O<sub>2</sub><sup>●−</sup>. Despite the recently resolved crystal structures of miniSOG variants, oxygen-binding sites near the flavin chromophore are poorly characterized. We report the results of computational studies of the protein−oxygen systems using molecular dynamics (MD) simulations with force-field interaction potentials and quantum mechanics/molecular mechanics (QM/MM) potentials for the original miniSOG and the mutated protein. We found several oxygen-binding pockets and pointed out possible tunnels bridging the bulk solvent and the isoalloxazine ring of the chromophore. These findings provide an essential step toward understanding photophysical properties of miniSOG—an important singlet oxygen photosensitizer.
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