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))
Summary for 7E9A
| Entry DOI | 10.2210/pdb7e9a/pdb |
| Descriptor | Beta-lactamase, 2-[(3S)-1-oxidanyl-3H-2,1-benzoxaborol-3-yl]prop-2-enoic acid, ACETIC ACID, ... (6 entities in total) |
| Functional Keywords | beta-lactamase, serine-beta-lactamase kpc-2, kpc-2, carbapenemase, hydrolase |
| Biological source | Klebsiella pneumoniae |
| Total number of polymer chains | 4 |
| Total formula weight | 114928.20 |
| Authors | Li, G.-B.,Yan, Y.-H. (deposition date: 2021-03-03, release date: 2021-08-04, Last modification date: 2024-10-23) |
| Primary citation | Xiao, Y.C.,Chen, X.P.,Deng, J.,Yan, Y.H.,Zhu, K.R.,Li, G.,Yu, J.L.,Brem, J.,Chen, F.,Schofield, C.J.,Li, G.B. Design and enantioselective synthesis of 3-( alpha-acrylic acid) benzoxaboroles to combat carbapenemase resistance. Chem.Commun.(Camb.), 57:7709-7712, 2021 Cited by PubMed Abstract: 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 β-lactamase inhibitors and provide a starting point to develop drugs combatting carbapenemases. PubMed: 34259249DOI: 10.1039/d1cc03026d PDB entries with the same primary citation |
| Experimental method | X-RAY DIFFRACTION (2.25 Å) |
Structure validation
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