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

3OYS の概要

• エントリーDOI: 10.2210/pdb3oys/pdb
• 関連するPDBエントリー: 3OY0 3OYQ
• 分子名称: Carbonic anhydrase 2, GLYCEROL, ZINC ION, ... (6 entities in total)
• 機能のキーワード: benzene sulphonamide inhibitor, drug interactions, lyase-lyase inhibitor complex, lyase/lyase inhibitor
• 由来する生物種: Homo sapiens (human)
• 細胞内の位置: Cytoplasm : P00918
• タンパク質・核酸の鎖数: 1
• 化学式量合計: 29815.04

構造登録者

Aggarwal, M.,McKenna, R. (登録日: 2010-09-23, 公開日: 2011-08-10, 最終更新日: 2024-02-21)

主引用文献

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

実験手法

X-RAY DIFFRACTION (1.538 Å)