Formation of a covalent glycosyl-enzyme species in a retaining glycosyltransferase

Abstract

Elusive glycosyl-enzyme adduct: Using classical MD simulations and QM/MM metadynamics, the long-time sought glycosyl-enzyme covalent intermediate of a retaining glycosyltransferase, with a putative nucleophile residue in the active site, has been trapped (MD=molecular dynamics; QM/MM=quantum mechanics/molecular mechanics).

Keywords: Car-Parrinello method; ab initio molecular dynamics; glycosyl hydrolases; glycosyltransferases.