Molecular modelling studies on Henry-Michaelis complexes of a class-C beta-lactamase and beta-lactam compounds

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dc.contributor.author Fenollar Ferrer, Cristina
dc.contributor.author Frau Munar, Juan
dc.contributor.author Vilanova Canet, Bartolomé
dc.contributor.author Donoso Pardo, Josefa Laurentina
dc.contributor.author Muñoz Izquierdo, Francisco
dc.date.accessioned 2018-12-18T11:51:09Z
dc.identifier.uri http://hdl.handle.net/11201/148698
dc.description.abstract [eng] Molecular mechanics calculations based on the AMBER force field were used to construct molecular models for the Henry<br>Michaelis complexes of Enterobacter cloacae P99, a class C beta-lactamase, with various beta-lactam antibiotics. The results confirm the high significance of the carboxyl group borne by the beta-lactam to the binding interaction with the enzyme's active site. The differential conformation adopted by the carboxyl group in penicillins and cephalosporins clearly reflects in the behaviour of the complexes formed. Thus, penicillins and cephalosporins form a strong hydrogen bond between one of the oxygen atoms in the carboxyl group and the hydroxyl group in the side chain of Thr-316 and Ser-318, respectively. This differential interaction of the carboxyl group in the two types of antibiotic results in also differential interactions of the oxygen atom in the beta-lactam carbonyl with the Ser-64 and Ser-318 enzyme residues
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dc.relation.isformatof Versió postprint del document publicat a: https://doi.org/10.1016/S0166-1280(01)00675-3
dc.relation.ispartof Theochem-Journal of Molecular Structure, 2002, vol. 578, p. 19-28
dc.subject.classification 54 - Química
dc.subject.other 54 - Chemistry. Crystallography. Mineralogy
dc.title Molecular modelling studies on Henry-Michaelis complexes of a class-C beta-lactamase and beta-lactam compounds
dc.type info:eu-repo/semantics/article
dc.type info:eu-repo/semantics/acceptedVersion
dc.date.updated 2018-12-18T11:51:09Z
dc.date.embargoEndDate info:eu-repo/date/embargoEnd/2075-01-01
dc.embargo 2075-01-01
dc.rights.accessRights info:eu-repo/semantics/embargoedAccess
dc.identifier.doi https://doi.org/10.1016/S0166-1280(01)00675-3


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