6YQU

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

Summary for 6YQU

Entry DOI	10.2210/pdb6yqu/pdb
Descriptor	Carbonic anhydrase 2, ZINC ION, 3~{H}-1,3-benzoxazole-2-thione, ... (6 entities in total)
Functional Keywords	mercaptobenzoxazole, carbonic anhydrase, inhibitor complex, lyase
Biological source	Homo sapiens (Human)
Total number of polymer chains	1
Total formula weight	29754.02
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: 32573627 DOI: 10.1039/d0cc02857f PDB entries with the same primary citation
Experimental method	X-RAY DIFFRACTION (1.478 Å)

Structure validation