Coordination dynamics of iron center enables the C–H bond activation: QM/MM insight into the catalysis of hydroxyglutarate synthase (HglS)
Yuzhuang Fu, Binju Wang, Zexing Cao
Topics & Concepts
ChemistryQM/MMCatalysisStereochemistryBond cleavagePseudomonas putidaDecarboxylationHydroxylationMolecular dynamicsActive siteCoordination sphereCatalytic cycleEnzyme kineticsDioxygenaseEnzymeComputational chemistryCrystallographyBiochemistryCrystal structureMetal-Catalyzed Oxygenation MechanismsMicrobial metabolism and enzyme functionMetalloenzymes and iron-sulfur proteins