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6YQT

CRYSTAL STRUCTURE OF HUMAN CA II IN COMPLEX WITH A SULFONAMIDE DERIVATIVE OF 2-MERCAPTOBENZOXAZOLE

Summary for 6YQT
Entry DOI10.2210/pdb6yqt/pdb
DescriptorCarbonic anhydrase 2, ZINC ION, 2-sulfanylidene-3~{H}-1,3-benzoxazole-5-sulfonamide, ... (5 entities in total)
Functional Keywords2-mercaptobenzoxazole-5-sulfonamide, carbonic anhydrase, inhibitor complex, lyase
Biological sourceHomo sapiens (Human)
Total number of polymer chains1
Total formula weight29893.13
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 citationBozdag, 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: 32573627
DOI: 10.1039/d0cc02857f
PDB entries with the same primary citation
Experimental method
X-RAY DIFFRACTION (1.5 Å)
Structure validation

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