• Electrostatics and water occlusion regulate covalently‐bound FMN cofactors of Vibrio cholerae respiratory complex NQR

    14 days ago - By Wiley

    Abstract
    Proteins like NADH:ubiquinone oxidoreductase , an essential enzyme and ion pump in the physiology of several pathogenic bacteria, tightly regulate the redox properties of their cofactors. Although flavin mononucleotide is fully reduced in aqueous solution, FMN in subunits B and C of NQR exclusively undergo one-electron transitions during its catalytic cycle. Here, we perform ab initio calculations and molecular dynamics simulations to elucidate the mechanisms that regulate the redox state of FMN in NQR. QM/MM calculations show that binding site electrostatics disfavor anionic...
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