7e9a

Crystal structure of KPC-2 in complex with (S)-2-(1-hydroxy-1,3-dihydrobenzo[c][1,2]oxaborol-3-yl)acrylic acid (4a-(S))

spinqualitylabelsall models 7e9a, resolution 2.25Å Show:Asymmetric Unit Biological Assembly Drag the structure with the mouse to rotate   Export Animated Image   Print3D Structural highlights Full crystallographic information is available from OCA. For a guided tour on the structure components use FirstGlance. Method: X-ray diffraction, Resolution 2.25Å Ligands: ACY, GOL, J00, PEG Resources: FirstGlance, OCA, PDBe, RCSB, PDBsum, ProSAT Publication Abstract from PubMed Chiral 3-substituted benzoxaboroles were designed as carbapenemase inhibitors and efficiently synthesised via asymmetric Morita-Baylis-Hillman reaction. Some of the benzoxaboroles were potent inhibitors of clinically relevant carbapenemases and restored the activity of meropenem in bacteria harbouring these enzymes. Crystallographic analyses validate the proposed mechanism of binding to carbapenemases, i.e. in a manner relating to their antibiotic substrates. The results illustrate how combining a structure-based design approach with asymmetric catalysis can efficiently lead to potent beta-lactamase inhibitors and provide a starting point to develop drugs combatting carbapenemases. Design and enantioselective synthesis of 3-(alpha-acrylic acid) benzoxaboroles to combat carbapenemase resistance.,Xiao YC, Chen XP, Deng J, Yan YH, Zhu KR, Li G, Yu JL, Brem J, Chen F, Schofield CJ, Li GB Chem Commun (Camb). 2021 Aug 11;57(62):7709-7712. doi: 10.1039/d1cc03026d. Epub, 2021 Jul 14. PMID:34259249 From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.

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