6YQT
CRYSTAL STRUCTURE OF HUMAN CA II IN COMPLEX WITH A SULFONAMIDE DERIVATIVE OF 2-MERCAPTOBENZOXAZOLE
Summary for 6YQT
Entry DOI | 10.2210/pdb6yqt/pdb |
Descriptor | Carbonic anhydrase 2, ZINC ION, 2-sulfanylidene-3~{H}-1,3-benzoxazole-5-sulfonamide, ... (5 entities in total) |
Functional Keywords | 2-mercaptobenzoxazole-5-sulfonamide, carbonic anhydrase, inhibitor complex, lyase |
Biological source | Homo sapiens (Human) |
Total number of polymer chains | 1 |
Total formula weight | 29893.13 |
Authors | Alterio, V.,De Simone, G.,Esposito, D. (deposition date: 2020-04-18, release date: 2020-07-01, Last modification date: 2024-01-24) |
Primary citation | Bozdag, M.,Supuran, C.T.,Esposito, D.,Angeli, A.,Carta, F.,Monti, S.M.,De Simone, G.,Alterio, V. 2-Mercaptobenzoxazoles: a class of carbonic anhydrase inhibitors with a novel binding mode to the enzyme active site. Chem.Commun.(Camb.), 56:8297-8300, 2020 Cited by PubMed Abstract: 2-Mercaptobenzoxazole is a widely used organic scaffold in medicinal chemistry. By means of kinetic and structural studies, we demonstrate that this molecule can effectively be used to inhibit hCAs showing a peculiar binding mode. The results reported here can pave the way for the development of selective CA inhibitors. PubMed: 32573627DOI: 10.1039/d0cc02857f PDB entries with the same primary citation |
Experimental method | X-RAY DIFFRACTION (1.5 Å) |
Structure validation
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