期刊
ORGANIC & BIOMOLECULAR CHEMISTRY
卷 4, 期 2, 页码 206-210出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/b512969a
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Modelling of the first step of the deacylation reaction of benzylpenicllin in the E. coli TEM1 P-lactamase (with B3LYP/6-31G + (d)//AM1-CHARMM22 quantum mechanics/molecular mechanics methods) shows that a mechanism in which Glu166 acts as the base to deprotonate a conserved water molecule is both energetically and structurally consistent with experimental data; the results may assist the design of new antibiotics and P-lactamase inhibitors.
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