6IBS
Crystal structure of NDM-1 beta-lactamase in complex with boronic inhibitor cpd 6
Summary for 6IBS
| Entry DOI | 10.2210/pdb6ibs/pdb |
| Descriptor | Metallo-beta-lactamase type 2, ZINC ION, [7-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-2-yl]-tris(oxidanyl)boranuide, ... (5 entities in total) |
| Functional Keywords | beta-lactamase; bacterial resistance; acyclic boronic inhibitors, hydrolase |
| Biological source | Klebsiella pneumoniae |
| Total number of polymer chains | 2 |
| Total formula weight | 52762.52 |
| Authors | Maso, L.,Quotadamo, A.,Bellio, P.,Montanari, M.,Venturelli, A.,Celenza, G.,Costi, M.P.,Tondi, D.,Cendron, L. (deposition date: 2018-11-30, release date: 2019-04-24, Last modification date: 2024-01-24) |
| Primary citation | Cendron, L.,Quotadamo, A.,Maso, L.,Bellio, P.,Montanari, M.,Celenza, G.,Venturelli, A.,Costi, M.P.,Tondi, D. X-ray Crystallography Deciphers the Activity of Broad-Spectrum Boronic Acid beta-Lactamase Inhibitors. Acs Med.Chem.Lett., 10:650-655, 2019 Cited by PubMed Abstract: Recent decades have witnessed a dramatic increase of multidrug resistant (MDR) bacteria, compromising the efficacy of available antibiotics, and a continual decline in the discovery of novel antibacterials. We recently reported the first library of benzo[b]thiophen-2-ylboronic acid inhibitors sharing broad spectrum activity against β-lactamases (BLs). The ability of these compounds to inhibit structurally and mechanistically different types of β-lactamases has been here structurally investigated. An extensive X-ray crystallographic analysis of boronic acids (BAs) binding to proteins representative of serine BLs (SBLs) and metallo β-lactamases (MBLs) have been conducted to depict the role played by the boronic group in driving molecular recognition, especially in the interaction with MBLs. Our derivatives are the first case of noncyclic boronic acids active against MBLs and represent a productive route toward potent broad-spectrum inhibitors. PubMed: 30996812DOI: 10.1021/acsmedchemlett.8b00607 PDB entries with the same primary citation |
| Experimental method | X-RAY DIFFRACTION (1.37 Å) |
Structure validation
Download full validation report
