Molecular Principles of Proton-Coupled Quinone Reduction in the Membrane-Bound Superoxide Oxidase.

ABSTRACT: Reactive oxygen species (ROS) are physiologically harmful radical species generated as byproducts of aerobic respiration. To detoxify ROS, most cells employ superoxide scavenging enzymes that disproportionate superoxide (O₂^·-) to oxygen (O₂) and hydrogen peroxide (H₂O₂). In contrast, the membrane-bound superoxide oxidase (SOO) is a minimal 4-helical bundle protein that catalyzes the direct oxidation of O₂^·- to O₂ and drives quinone reduction by mechanistic principles that remain unknown. Here, we combine multiscale hybrid quantum/classical (QM/MM) free energy calculations and microsecond molecular dynamics simulations with functional assays and site-directed mutagenesis experiments to probe the mechanis

SUBMITTER: Riepl D 

PROVIDER: S-EPMC11869295 | biostudies-literature | 2025 Feb

REPOSITORIES: biostudies-literature