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Formation of a Covalent Glycosyl–Enzyme Species in a Retaining Glycosyltransferase
Author(s) -
RojasCervellera Víctor,
Ardèvol Albert,
Boero Mauro,
Planas Antoni,
Rovira Carme
Publication year - 2013
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.201302898
Subject(s) - glycosyl , covalent bond , glycosyltransferase , molecular mechanics , metadynamics , molecular dynamics , chemistry , qm/mm , nucleophile , residue (chemistry) , enzyme , stereochemistry , active site , computational chemistry , biochemistry , organic chemistry , catalysis
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).