Computer modeling on the tautomerization of sulbactam intermediate in SHV-1 β-lactamases: E166A mutant vs. wild type.

Abstract excerpt

We present a theoretical study for the tautomerization of sulbactam intermediates in different SHV-1 β-lactamases: E166A and wild-type (WT). Molecular dynamics (MD) simulations were employed and hydrogen bonds network around active site was found different between the WT and E166A acyl-enzymes. In E166A, Asn170 restricts the C5--C6 bond rotation, thus stabilizes the dihedral angle N4--C5--C6--C7 of imine to a...

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