Resumen de Theoretical study of the catalytic mechanism of retaining glycosyltransferases
Glycosyltransferases (GTs) are responsible for glycans¿ biosynthesis, the most abundant organic molecules in nature. Their biological relevance makes necessary the knowledge of their catalytic mechanism, which in the case of retaining GTs is still a matter of debate.
The present thesis is focused on the catalytic mechanism of these enzymes from the computational point of view. More specifically, a full-enzyme hybrid quantum mechanics/molecular mechanics (QM/MM) study is performed for three retaining GTs: Lipopolysaccharyl-¿-1,4-galactosyltransferase C from Neisseria meningitides (LgtC), bovine ¿-1,3-galactosyltransferase (¿1,3-GalT) and human UDP-N-acetylgalactosamine:polypeptide N-acetyl-¿-galactosaminyltransferase 2 (ppGalNAcT-2). The different proposed mechanisms are considered and the factors responsible for the catalytic efficiency of ret-GTs are analyzed.
