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

摘要

The combined quantum mechanics/molecular mechanics investigation followed by the detailed electron density analysis for 9 cephalosporin-L1 metallo-beta-lactamase complexes revealed correlation between the N center dot center dot center dot 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.