title: Crystal structure of BRL 42715, C6-(N1-methyl-1,2,3-triazolylmethylene)penem, in complex with Enterobacter cloacae 908R beta-lactamase: evidence for a stereoselective mechanism from docking studies.
abstract: BRL 42715, C6-(N1-methyl-1,2,3-triazolylmethylene)penem, is an active-site-directed inactivator of bacterial beta-lactamases. The crystal structure of Enterobacter cloacae 908R class C beta-lactamase in complex with BRL 42715, docking, and energy minimization studies explain stereoselectivity of the binding of C6-(heterocyclic methylene)penems against class C beta-lactamase.
authors.affiliation: Laboratoire de Chimie Biologique Structurale, Université of Namur, 5000 Namur, Belgium.
authors.forename: Catherine
authors.initials: C
authors.lastname: Michaux
authors.forename: Paulette
authors.initials: P
authors.lastname: Charlier
authors.forename: Jean-Marie
authors.initials: JM
authors.lastname: Frère
authors.forename: Johan
authors.initials: J
authors.lastname: Wouters
mesh_terms: D018360:Crystallography, X-Ray; D016972:Enterobacter cloacae / Q000201:enzymology*; D007769:Lactams / Q000737:chemistry* / Q000378:metabolism; D008958:Models, Molecular; D013237:Stereoisomerism; D013816:Thermodynamics; D001618:beta-Lactamases / Q000737:chemistry* / Q000378:metabolism
chemical_list: D007769:Lactams; C061593:C6-(N1-methyl-1,2,3-trazolylmethylene)penem; D001618:beta-Lactamases