M. G. Khrenova, V. G. Tsirelson, “The N···H hydrogen bond strength in the transition state at the limiting step determines the reactivity of cephalosporins in the active site of L1 metallo-β-lactamase”, Mendeleev Commun., 2019, Volume 29, Issue 5,Pages <nobr>492

This article is cited in 14 papers

Communications

The N···H hydrogen bond strength in the transition state at the limiting step determines the reactivity of cephalosporins in the active site of L1 metallo-β-lactamase

M. G. Khrenova^ab, V. G. Tsirelson^ac

^a Federal Research Centre 'Fundamentals of Biotechnology' of the Russian Academy of Sciences, Moscow, Russian Federation
^b Department of Chemistry, M.V. Lomonosov Moscow State University, Moscow, Russian Federation
^c D.Mendeleev University of Chemical Technology of Russia, Moscow, Russian Federation

Abstract: The combined quantum mechanics/molecular mechanics investigation followed by the detailed electron density analysis for 9 cephalosporin–L1 metallo-β-lactamase complexes revealed correlation between the N···H hydrogen bond strength in the transition state at the limiting step and the reactivity of cephalosporin compounds. The stronger interactions were typical of the less reactive species.

Language: English

DOI: 10.1016/j.mencom.2019.09.004

	*Supplementary materials:*
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