6H3Q
Crystal structure of human carbonic anhydrase II in complex with the 4-(5-(chloromethyl)-1,3-selenazol-2-yl)benzenesulfonamide
Summary for 6H3Q
| Entry DOI | 10.2210/pdb6h3q/pdb |
| Descriptor | Carbonic anhydrase 2, ZINC ION, 4-[5-(chloromethyl)-1,3-selenazol-2-yl]benzenesulfonamide, ... (4 entities in total) |
| Functional Keywords | lyase |
| Biological source | Homo sapiens (Human) |
| Total number of polymer chains | 1 |
| Total formula weight | 29690.14 |
| Authors | Ferraroni, M.,Angeli, A.,Supuran, C. (deposition date: 2018-07-19, release date: 2019-07-17, Last modification date: 2024-01-17) |
| Primary citation | Angeli, A.,Trallori, E.,Ferraroni, M.,Di Cesare Mannelli, L.,Ghelardini, C.,Supuran, C.T. Discovery of new 2, 5-disubstituted 1,3-selenazoles as selective human carbonic anhydrase IX inhibitors with potent anti-tumor activity. Eur.J.Med.Chem., 157:1214-1222, 2018 Cited by PubMed Abstract: A series of disubstituted selenazole derivatives was synthetized and evaluated as carbonic anhydrase (CA, EC 4.2.1.1) inhibitors against the human (h) isoforms hCA I, II, IV, VA, VB and IX, involved in a variety of diseases including glaucoma, retinitis pigmentosa, epilepsy, arthritis and tumors. The investigated compounds showed potent inhibition against the tumor-associated transmembrane hCA IX, with Ks in the subnanomolar - low nanomolar range, and were evaluated for their effects on cell viability against the human prostate (PC3) and breast (MDA-MB-231) cancer cell lines, showing effective anti-tumor activity. These selenazoles are interesting leads for the development of new, isoform-selective CA IX inhibitors. PubMed: 30193219DOI: 10.1016/j.ejmech.2018.08.096 PDB entries with the same primary citation |
| Experimental method | X-RAY DIFFRACTION (1.31 Å) |
Structure validation
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