Influence of the Active Site Flexibility on the Efficiency of Substrate Activation in the Active Sites of Bi-Zinc Metallo-β-Lactamases

The influence of the active site flexibility on the efficiency of catalytic reaction is studied by taking two members of metallo-β-lactamases, L1 and NDM-1, with the same substrate, imipenem. Active sites of these proteins are covered by L10 loops, and differences in their amino acid compositions af...

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Bibliographic Details

Published in:	Molecules
Main Authors:	Alexandra V. Krivitskaya, Maria G. Khrenova
Format:	Article
Language:	English
Published:	MDPI AG 2022-10-01
Subjects:	metallo-β-lactamase QM/MM molecular dynamics imipenem active site flexibility substrate activation machine learning
Online Access:	https://www.mdpi.com/1420-3049/27/20/7031