8CO0
Three dimensional structure of human carbonic anhydrase IX in complex with sulfonamide
Summary for 8CO0
| Entry DOI | 10.2210/pdb8co0/pdb |
| Descriptor | Carbonic anhydrase 9, ZINC ION, 5-(5-methyl-6-quinolin-5-yl-pyridin-3-yl)thiophene-2-sulfonamide, ... (5 entities in total) |
| Functional Keywords | ca ix, ca 9, carbonic anhydrase ix, carbonic anhydrase 9, lyase |
| Biological source | Homo sapiens (human) |
| Total number of polymer chains | 4 |
| Total formula weight | 114902.74 |
| Authors | |
| Primary citation | Ivanova, J.N.,Nocentini, A.,Tars, K.,Leita Ns, J.N.,Dvinskis, E.,Kazaks, A.,Domraceva, I.,Supuran, C.T.,Zalubovskis, R. Atropo/Tropo Flexibility: A Tool for Design and Synthesis of Self-Adaptable Inhibitors of Carbonic Anhydrases and Their Antiproliferative Effect. J.Med.Chem., 66:5703-5718, 2023 Cited by PubMed Abstract: Here, we report for the first time a series of sulfonamide derivatives with scaffolds bearing flexible moieties, namely, rotamers or tropoisomers capable of adapting their geometry in the active center of enzymes thus being effective and selective carbonic anhydrase (CAs, EC 4.2.1.1) enzyme inhibitors. All compounds exhibited effective in vitro inhibition activity toward the main hCA isoforms related to cancer (i.e., hCA II, hCA IX, and hCA XII with values in the low nanomolar range). Three selected compounds showed a great cytotoxic effect on cancer cell lines ex vivo. X-ray crystallographic experiments assessed the binding modes of compound with active centers of hCA IX and hCA XII. PubMed: 37022308DOI: 10.1021/acs.jmedchem.3c00007 PDB entries with the same primary citation |
| Experimental method | X-RAY DIFFRACTION (2.3 Å) |
Structure validation
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