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• W2081732045 endingPage "5163" @default.
• W2081732045 startingPage "5157" @default.
• W2081732045 abstract "ABSTRACT New Delhi metallo-β-lactamase 1 (NDM-1) is a key enzyme that the pathogen Klebsiella pneumonia uses to hydrolyze almost all β-lactam antibiotics. It is currently unclear why NDM-1 has a broad spectrum of activity. Docking of the representatives of the β-lactam families into the active site of NDM-1 is reported here. All the β-lactams naturally fit the NDM-1 pocket, implying that NDM-1 can accommodate the substrates without dramatic conformation changes. The docking reveals two major binding modes of the β-lactams, which we tentatively name the S (substrate) and I (inhibitor) conformers. In the S conformers of all the β-lactams, the amide oxygen and the carboxylic group conservatively interact with two zinc ions, while the substitutions on the fused rings show dramatic differences in their conformations and positions. Since the bridging hydroxide ion/water in the S conformer is at the position for the nucleophilic attack, the S conformation may simulate the true binding of a substrate to NDM-1. The I conformer either blocks or displaces the bridging hydroxide ion/water, such as in the case of aztreonam, and is thus inhibitory. The docking also suggests that substitutions on the β-lactam ring are required for β-lactams to bind in the S conformation, and therefore, small β-lactams such as clavulanic acid would be inhibitors of NDM-1. Finally, our docking shows that moxalactam uses its tyrosyl-carboxylic group to compete with the S conformer and would thus be a poor substrate of NDM-1." @default.
• W2081732045 created "2016-06-24" @default.
• W2081732045 creator A5007767843 @default.
• W2081732045 creator A5009934902 @default.
• W2081732045 creator A5047576305 @default.
• W2081732045 date "2012-10-01" @default.
• W2081732045 modified "2023-10-08" @default.
• W2081732045 title "A Potential Substrate Binding Conformation of β-Lactams and Insight into the Broad Spectrum of NDM-1 Activity" @default.
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• W2081732045 doi "https://doi.org/10.1128/aac.05896-11" @default.
• W2081732045 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/3457359" @default.
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• W2081732045 hasPublicationYear "2012" @default.
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