2POW

The crystal structure of the human carbonic anhydrase II in complex with 4-amino-6-trifluoromethyl-benzene-1,3-disulfonamide

2POW の概要

• エントリーDOI: 10.2210/pdb2pow/pdb
• 関連するPDBエントリー: 2POU 2POV
• 分子名称: Carbonic anhydrase 2, ZINC ION, 4-AMINO-6-(TRIFLUOROMETHYL)BENZENE-1,3-DISULFONAMIDE, ... (4 entities in total)
• 機能のキーワード: carbonic anhydrase ii, protein-inhibitor complexes, lyase
• 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: 29673.75

構造登録者

Alterio, V.,De Simone, G. (登録日: 2007-04-27, 公開日: 2007-07-24, 最終更新日: 2023-08-30)

主引用文献

Alterio, V.,De Simone, G.,Monti, S.M.,Scozzafava, A.,Supuran, C.T.
Carbonic anhydrase inhibitors: Inhibition of human, bacterial, and archaeal isozymes with benzene-1,3-disulfonamides-Solution and crystallographic studies.
Bioorg.Med.Chem.Lett., 17:4201-4207, 2007

PubMed Abstract: Three benzene-1,3-disulfonamide derivatives were investigated for their interaction with 12 mammalian alpha-carbonic anhydrases (CAs, EC 4.2.1.1), and three bacterial/archaeal CAs belonging to the alpha-, beta-, and gamma-CA class, respectively. X-ray crystal structure of the three inhibitors in complex with the dominant human isozyme CA II revealed a particular binding mode within the cavity. The sulfonamide group in meta-position to the Zn(2+)-coordinated SO(2)NH(2) moiety was oriented toward the hydrophilic side of the active site cleft, establishing hydrogen bonds with His64, Asn67, Gln92, and Thr200. The plane of the phenyl moiety of the inhibitors was rotated by 45 degrees and tilted by 10 degrees with respect to its most recurrent orientation in other CA II-sulfonamide complexes.

PubMed: 17540563
DOI: 10.1016/j.bmcl.2007.05.045

実験手法

X-RAY DIFFRACTION (1.75 Å)