3M67
Crystal structure of human carbonic anhydrase isozyme II with 2-chloro-5-[(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-ylsulfanyl)acetyl]benzenesulfonamide
Summary for 3M67
| Entry DOI | 10.2210/pdb3m67/pdb |
| Related | 3m2n 3m3x 3m40 3m5e |
| Descriptor | Carbonic anhydrase 2, 2-chloro-5-[(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-ylsulfanyl)acetyl]benzenesulfonamide, ZINC ION, ... (5 entities in total) |
| Functional Keywords | drug design, carbonic anhydrase, benzenesulfonamide, metal-binding, lyase-lyase inhibitor complex, lyase/lyase inhibitor |
| Biological source | Homo sapiens (human) |
| Cellular location | Cytoplasm: P00918 |
| Total number of polymer chains | 1 |
| Total formula weight | 29950.63 |
| Authors | Grazulis, S.,Manakova, E.,Golovenko, D. (deposition date: 2010-03-15, release date: 2010-11-03, Last modification date: 2023-11-01) |
| Primary citation | Capkauskaite, E.,Baranauskiene, L.,Golovenko, D.,Manakova, E.,Grazulis, S.,Tumkevicius, S.,Matulis, D. Indapamide-like benzenesulfonamides as inhibitors of carbonic anhydrases I, II, VII, and XIII Bioorg.Med.Chem., 18:7357-7364, 2010 Cited by PubMed Abstract: A series of novel 2-chloro-5-[(1-benzimidazolyl- and 2-benzimidazolylsulfanyl)acetyl]benzene-sulfonamides were designed and synthesized. Their binding to recombinant human carbonic anhydrase (hCA) isozymes I, II, VII, and XIII was determined by isothermal titration calorimetry and thermal shift assay. The designed S-alkylated benzimidazole derivatives exhibited stronger binding than the indapamide-like N-alkylated benzimidazoles, with the K(d) reaching about 50-100 nM with drug-targeted hCAs VII and XIII. The cocrystal structures of selected compounds with hCA II were determined by X-ray crystallography, and structural features of the binding event were revealed. PubMed: 20926301DOI: 10.1016/j.bmc.2010.09.016 PDB entries with the same primary citation |
| Experimental method | X-RAY DIFFRACTION (1.8 Å) |
Structure validation
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