A computational study of the reaction mechanism and stereospecificity of dihydropyrimidinase
Wijitra Meelua, Tanchanok Wanjai, Natechanok Thinkumrob, Julianna Oláh, James R. Ketudat Cairns, Supa Hannongbua, Ulf Ryde, Jitrayut Jitonnom
Abstract
DFT calculations reveal mechanistic insights and different preferences in the substrate specificity of the dihydropyrimidinase from yeast and bacteria as well as the role of stereo-gate-loop residues in the stereospecificity of catalysis.
Topics & Concepts
StereospecificityChemistryActive siteStereochemistryProtonationNucleophileSubstrate (aquarium)Transition statePyrimidineResidue (chemistry)EnzymeCatalysisOrganic chemistryIonGeologyOceanographyEnzyme Structure and FunctionAmino Acid Enzymes and MetabolismBiochemical and Molecular Research