The role of the active site tyrosine in the mechanism of lytic polysaccharide monooxygenase
Aina McEvoy, Joel Creutzberg, Raushan Kumar Singh, Morten J. Bjerrum, Erik D. Hedegård
Abstract
With QM/MM, we investigate the mechanism of tyrosine deprotonation in lytic polysaccharide monooxygenases. Our results support deprotonation and our calculated UV-vis spectra show that two isomers must be formed to match recent experiments.
Topics & Concepts
MoietyChemistryTyrosineDeprotonationPolysaccharideSubstrate (aquarium)Active siteMonooxygenaseStereochemistryLytic cycleDensity functional theoryReactivity (psychology)Reaction mechanismCatalysisEnzymeComputational chemistryBiochemistryOrganic chemistryBiologyVirologyVirusAlternative medicineCytochrome P450EcologyIonMedicinePathologyEnzyme Catalysis and ImmobilizationEnzyme-mediated dye degradationBiofuel production and bioconversion