7MU3
human carbonic anhydrase 9 mimic with compound
Summary for 7MU3
| Entry DOI | 10.2210/pdb7mu3/pdb |
| Descriptor | Carbonic anhydrase 2, ZINC ION, ethyl (8R)-7-methyl-3-({[(4-sulfamoylphenyl)methyl]carbamothioyl}amino)pyrazolo[1,5-a]pyrimidine-6-carboxylate, ... (7 entities in total) |
| Functional Keywords | human carbonic anhydrase ii; drug discovery; privileged scaffolds, lyase |
| Biological source | Homo sapiens (Human) |
| Total number of polymer chains | 1 |
| Total formula weight | 30190.15 |
| Authors | Peat, T.S. (deposition date: 2021-05-14, release date: 2021-08-25, Last modification date: 2023-10-18) |
| Primary citation | Gumus, A.,Bozdag, M.,Angeli, A.,Peat, T.S.,Carta, F.,Supuran, C.T.,Selleri, S. Privileged scaffolds in medicinal chemistry: Studies on pyrazolo[1,5-a]pyrimidines on sulfonamide containing Carbonic Anhydrase inhibitors. Bioorg.Med.Chem.Lett., 49:128309-128309, 2021 Cited by PubMed Abstract: We report for the first time a small series of compounds endowed in vitro with inhibitory properties for the human (h) expressed Carbonic Anhydrase (CAs, E.C. 4.2.1.1) enzymes of physiological interest (i.e. I, II, VA, IX and XII) and bearing the pyrazolo[1,5-a]pyrimidine (PP) scaffold at the tail section. Among the series reported, 1a-3a, 7a, 8a, 1b and 2b resulted effective ligands and with good selectivities for the hCAs II, IX or XII. In consideration of the nearly matching K values of 7a for both the hCA II and IX (i.e. 26.4 and 23.0 nM respectively) we explored its binding mode within the CA IX mimic isoform by means of X-ray crystal experiments on the corresponding adduct. PubMed: 34371130DOI: 10.1016/j.bmcl.2021.128309 PDB entries with the same primary citation |
| Experimental method | X-RAY DIFFRACTION (1.35 Å) |
Structure validation
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