3OYS

Human Carbonic Anhydrase II complexed with 2-{[4-AMINO-3-(3-HYDROXYPROP-1-YN-1-YL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-1-YL]METHYL}-5-METHYL-3-(2-METHYLPHENYL)QUINAZOLIN-4(3H)-ONE

Summary for 3OYS

• Entry DOI: 10.2210/pdb3oys/pdb
• Related: 3OY0 3OYQ
• Descriptor: Carbonic anhydrase 2, GLYCEROL, ZINC ION, ... (6 entities in total)
• Functional Keywords: benzene sulphonamide inhibitor, drug interactions, lyase-lyase inhibitor complex, lyase/lyase inhibitor
• Biological source: Homo sapiens (human)
• Cellular location: Cytoplasm : P00918
• Total number of polymer chains: 1
• Total formula weight: 29815.04

Authors

Aggarwal, M.,McKenna, R. (deposition date: 2010-09-23, release date: 2011-08-10, Last modification date: 2024-02-21)

Primary citation

Hen, N.,Bialer, M.,Yagen, B.,Maresca, A.,Aggarwal, M.,Robbins, A.H.,McKenna, R.,Scozzafava, A.,Supuran, C.T.
Anticonvulsant 4-aminobenzenesulfonamide derivatives with branched-alkylamide moieties: X-ray crystallography and inhibition studies of human carbonic anhydrase isoforms I, II, VII, and XIV.
J.Med.Chem., 54:3977-3981, 2011

PubMed Abstract: Aromatic amides comprising branched aliphatic carboxylic acids and 4-aminobenzenesulfonamide were evaluated for their inhibition of carbonic anhydrase (CA) isoforms. Of the most anticonvulsant-active compounds (2, 4, 13, 16, and 17), only 13, 16, and 17 were potent inhibitors of CAs VII and XIV. Compounds 9, 14, and 19 inhibited CA II, while 10 and 12 inhibited all isoforms. Structural studies suggest that differences in the active sites' hydrophobicity modulate the affinity of the inhibitors.

PubMed: 21506569
DOI: 10.1021/jm200209n

Experimental method

X-RAY DIFFRACTION (1.538 Å)