6vnu | pdb_00006vnu

X-ray Crystal Structure of Ruthenocenyl-7-Aminocephalosporanic Acid Covalent Acyl-Enzyme Complex with CTX-M-14 E166A Beta-Lactamase

spinqualitylabelsall models 6vnu, resolution 1.47Å Show:Asymmetric Unit Biological Assembly Drag the structure with the mouse to rotate   Export Animated Image   Print3D Structural highlights 6vnu is a 2 chain structure with sequence from Escherichia coli. Full crystallographic information is available from OCA. For a guided tour on the structure components use FirstGlance. Method: X-ray diffraction, Resolution 1.47Å Ligands: 7G4, K, TDJ Resources: FirstGlance, OCA, PDBe, RCSB, PDBsum, ProSAT Function Q9L5C7_ECOLX Publication Abstract from PubMed Here, we report the antibacterial properties of two metallocenyl (ferrocenyl and ruthenocenyl) 7-aminocephalosporanic acid (7-ACA) antibiotic bioorganometallic conjugates. Continuing a trend we found in our previous studies, the ruthenocenyl conjugate showed greater antibacterial activity than its ferrocenyl counterpart. Compared with the previously published 7-aminodesacetoxycephalosporanic acid (7-ADCA) conjugates, the 3-acetyloxymethyl group significantly improved the compounds' activity. Furthermore, the Rc-7-ACA compound was more active against clinical S. aureus isolates than the ampicillin reference. Antibacterial activity of the two metallocenyl 7-ACA derivatives was further confirmed by scanning electron microscopy (SEM). Using a CTX-M-14 beta-lactamase competition assay based on nitrocefin hydrolysis, we showed that the Rc-7-ACA bound more favorably to CTX-M-14 than its ferrocenyl counterpart, again confirming the superiority of the ruthenocenyl moiety over the ferrocenyl one in interacting with proteins. We also report a 1.47 A resolution crystal structure of Rc-7-ACA in complex with CTX-M-14 E166A mutant, an enzyme sharing a similar active site configuration with penicillin-binding proteins, the molecular target of beta-lactam antibiotics. These results strengthen the case for the antibacterial utility of the Rc and Fc groups. Metallocenyl 7-ACA Conjugates: Antibacterial Activity Studies and Atomic-Resolution X-ray Crystal Structure with CTX-M beta-Lactamase.,Lewandowski EM, Szczupak L, Kowalczyk A, Mendoza G, Arruebo M, Jacobs LMC, Staczek P, Chen Y, Kowalski K Chembiochem. 2020 Mar 17. doi: 10.1002/cbic.202000054. PMID:32182393 From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine. See Also Beta-lactamase 3D structures

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