6jka

Crystal structure of metallo-beta-lactamse, IMP-1, in complex with a thiazole-bearing inhibitor

spinqualitylabelsall models 6jka, resolution 2.01Å Show:Asymmetric Unit Biological Assembly Drag the structure with the mouse to rotate   Export Animated Image   Print3D Structural highlights 6jka is a 4 chain structure with sequence from Serratia marcescens. Full crystallographic information is available from OCA. For a guided tour on the structure components use FirstGlance. Method: X-ray diffraction, Resolution 2.006Å Ligands: BQU, BS0, ZN Resources: FirstGlance, OCA, PDBe, RCSB, PDBsum, ProSAT Function BLAB_SERMA Confers resistance to imipenem and broad-spectrum beta-lactams. Also hydrolyzes carbapenems. Publication Abstract from PubMed Metallo-beta-lactamases (MBLs) are significant threats to humans because they deteriorate many kinds of beta-lactam antibiotics and are key enzymes responsible for multi-drug resistance of bacterial pathogens. As a result of in vitro screening, two compounds were identified as potent inhibitors of two kinds of MBLs: imipenemase (IMP-1) and New Delhi metallo-beta-lactamase (NDM-1). The binding structure of one of the identified compounds was clarified by an X-ray crystal analysis in complex with IMP-1, in which two possible binding poses were observed. Molecular dynamics (MD) simulations were performed by building two calculation models from the respective binding poses. The compound was stably bound to the catalytic site during the simulation in one pose. The binding model between NDM-1 and the compound was constructed for MD simulation. Calculation results for NDM-1 were similar to those of IMP-1. The simulation suggested that the binding of the identified inhibitory compound was also durable in the catalytic site of NDM-1. The compound will be a sound basis for the development of the inhibitors for MBLs. Identification of the Inhibitory Compounds for Metallo-beta-lactamases and Structural Analysis of the Binding Modes.,Kamo T, Kuroda K, Kondo S, Hayashi U, Fudo S, Yoneda T, Takaya A, Nukaga M, Hoshino T Chem Pharm Bull (Tokyo). 2021;69(12):1179-1183. doi: 10.1248/cpb.c21-00611. PMID:34853284 From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine. See Also Beta-lactamase 3D structures

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