7ASJ
Crystal structure for the complex of human carbonic anhydrase II and 3-(3-methyl-3-phenethylureido)benzenesulfonamide
Summary for 7ASJ
| Entry DOI | 10.2210/pdb7asj/pdb |
| Descriptor | Carbonic anhydrase 2, ZINC ION, GLYCEROL, ... (6 entities in total) |
| Functional Keywords | carbonic anhydrase ii, inhibitor, hca ii, lyase |
| Biological source | Homo sapiens (Human) |
| Total number of polymer chains | 1 |
| Total formula weight | 29802.96 |
| Authors | Angeli, A.,Ferraroni, M. (deposition date: 2020-10-27, release date: 2021-11-24, Last modification date: 2024-01-31) |
| Primary citation | Vannozzi, G.,Vullo, D.,Angeli, A.,Ferraroni, M.,Combs, J.,Lomelino, C.,Andring, J.,Mckenna, R.,Bartolucci, G.,Pallecchi, M.,Lucarini, L.,Sgambellone, S.,Masini, E.,Carta, F.,Supuran, C.T. One-Pot Procedure for the Synthesis of Asymmetric Substituted Ureido Benzene Sulfonamides as Effective Inhibitors of Carbonic Anhydrase Enzymes. J.Med.Chem., 65:824-837, 2022 Cited by PubMed Abstract: We report a one-pot procedure for the synthesis of asymmetrical ureido-containing benzenesulfonamides based on in situ generation of the corresponding isocyanatobenezenesulfonamide species, which were trapped with the appropriate amines. A library of new compounds was generated and evaluated in vitro for their inhibition properties against a representative panel of the human (h) metalloenzymes carbonic anhydrases (EC 4.2.1.1), and the best performing compounds on the isozyme II (i.e., , , , and ) were screened for their ability to reduce the intraocular pressure in glaucomatous rabbits. In addition, the binding modes of , , and were assessed by means of X-ray crystallography. PubMed: 34958217DOI: 10.1021/acs.jmedchem.1c01906 PDB entries with the same primary citation |
| Experimental method | X-RAY DIFFRACTION (1.43 Å) |
Structure validation
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