5MJN
Three dimensional structure of human carbonic anhydrase II in complex with 5-[(4Chlorobenzyl)sulfanyl]thiophene-2-sulfonamide
Summary for 5MJN
| Entry DOI | 10.2210/pdb5mjn/pdb |
| Descriptor | Carbonic anhydrase 2, ZINC ION, 5-[(4-chlorophenyl)methylsulfanyl]thiophene-2-sulfonamide, ... (4 entities in total) |
| Functional Keywords | ca2, ca ii, carbonic anhydrase 2, carbonic anhydrase ii, sulfonamide, lyase |
| Biological source | Homo sapiens (Human) |
| Cellular location | Cytoplasm : P00918 |
| Total number of polymer chains | 1 |
| Total formula weight | 29543.12 |
| Authors | Leitans, J.,Tars, K. (deposition date: 2016-12-01, release date: 2017-12-06, Last modification date: 2024-01-17) |
| Primary citation | Ivanova, J.,Balode, A.,Zalubovskis, R.,Leitans, J.,Kazaks, A.,Vullo, D.,Tars, K.,Supuran, C.T. 5-Substituted-benzylsulfanyl-thiophene-2-sulfonamides with effective carbonic anhydrase inhibitory activity: Solution and crystallographic investigations. Bioorg. Med. Chem., 25:857-863, 2017 Cited by PubMed Abstract: A series of 5-substituted-benzylsulfanyl-thiophene-2-sulfonamides was prepared by reacting 5-bromo-thiophene-2-sulfonamide with 5-substituted-benzyl mercaptans. The new compounds were investigated as carbonic anhydrase (CA, EC 4.2.1.1) inhibitors. The cytosolic human (h) isoforms hCA I was poorly inhibited by the new sulfonamides (Ks in the range of 683-4250nM), whereas hCA II, and the transmembrane, tumor associated isoforms hCA IX and XII were effectively inhibited in the subnanomolar-nanomolar range. A high resolution X-ray crystal structure of the adduct of hCA II with one of the new sulfonamides allowed us to rationalize the excellent inhibitory activity of these heterocyclic sulfonamides. PubMed: 28024887DOI: 10.1016/j.bmc.2016.11.045 PDB entries with the same primary citation |
| Experimental method | X-RAY DIFFRACTION (1.17 Å) |
Structure validation
Download full validation report
