9w7n | pdb_00009w7n

Crystal Structure of Vaborbactam in complex with SME-1 class A Carbapenemase

spinqualitylabelsall models 9w7n, resolution 2.00Å Show:Asymmetric Unit Biological Assembly Drag the structure with the mouse to rotate   Export Animated Image   Print3D Structural highlights 9w7n is a 2 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 2Å Ligands: 4D6, EDO, PG4 Resources: FirstGlance, OCA, PDBe, RCSB, PDBsum, ProSAT Function BLAS1_SERMA Class A beta-lactamase which confers resistance to the beta-lactam antibiotics, including penicillins, some cephalosporins and carbapenems, to JM109 strain E.coli (PubMed:11807251, PubMed:8092824). Acts via hydrolysis of the beta-lactam ring (PubMed:11036019, PubMed:8092824). Has penicillin-, cephalosporin- and carbapenem-hydrolyzing activities (PubMed:11036019). Publication Abstract from PubMed Bicyclic boronic acids inhibit SME-1 carbapenemase via a unique pi-pi stacking with His105 and covalent interaction with Ser70. Ledaborbactam shows the strongest inhibition, with the lowest k(i) and enhanced structural stability. X-ray crystallography and molecular dynamics reveal key features helpful in structure-based optimization of boronates targeting class A beta-lactamases. Beyond structure and activity: targeting class A carbapenemases with monocyclic and bicyclic boronic acids to counter antimicrobial resistance.,Dhankhar K, Hazra M, Nair ASR, Alhmeidi Alkhatib AE, Mishra NC, Hazra S Org Biomol Chem. 2025 Nov 11. doi: 10.1039/d5ob01703c. PMID:41217385 From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.

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