title: Atomistic insight into the catalytic mechanism of glycosyltransferases by combined quantum mechanics/molecular mechanics (QM/MM) methods.
abstract: Glycosyltransferases catalyze the formation of glycosidic bonds by assisting the transfer of a sugar residue from donors to specific acceptor molecules. Although structural and kinetic data have provided insight into mechanistic strategies employed by these enzymes, molecular modeling studies are essential for the understanding of glycosyltransferase catalyzed reactions at the atomistic level. For such modeling, combined quantum mechanics/molecular mechanics (QM/MM) methods have emerged as crucial. These methods allow the modeling of enzymatic reactions by using quantum mechanical methods for the calculation of the electronic structure of the active site models and treating the remaining enzyme environment by faster molecular mechanics methods. Herein, the application of QM/MM methods to glycosyltransferase catalyzed reactions is reviewed, and the insight from modeling of glycosyl transfer into the mechanisms and transition states structures of both inverting and retaining glycosyltransferases are discussed.
authors: Department of Chemistry, Slovak Academy of Sciences, Bratislava, Slovakia; Department of Chemistry, Faculty of Natural Sciences, Constantine the Philosopher University, SK-949 74 Nitra, Slovakia. Electronic address: chemitsa@savba.sk.
authors: Igor
authors: I
authors: Tvaroška
mesh_terms: D000818:Animals; D055162:Biocatalysis; D016695:Glycosyltransferases / Q000737:chemistry* / Q000378:metabolism*; D006801:Humans; D008958:Models, Molecular; D011789:Quantum Theory
chemical_list: D016695:Glycosyltransferases
keywords: Catalytic mechanism; Computational modeling; Glycosyl transfer; Glycosyltransferases; Nucleophilic substitution; QM/MM methods