3CAJ

Crystal structure of the human carbonic anhydrase II in complex with ethoxzolamide

3CAJ の概要

• エントリーDOI: 10.2210/pdb3caj/pdb
• 関連するPDBエントリー: 1A42 1CA2 1CIL
• 分子名称: Carbonic anhydrase 2, ZINC ION, CHLORIDE ION, ... (7 entities in total)
• 機能のキーワード: protein-inhibitor complex, disease mutation, lyase, metal-binding
• 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: 30062.04

構造登録者

Di Fiore, A.,De Simone, G. (登録日: 2008-02-20, 公開日: 2008-04-08, 最終更新日: 2023-11-01)

主引用文献

Di Fiore, A.,Pedone, C.,Antel, J.,Waldeck, H.,Witte, A.,Wurl, M.,Scozzafava, A.,Supuran, C.T.,De Simone, G.
Carbonic anhydrase inhibitors: the X-ray crystal structure of ethoxzolamide complexed to human isoform II reveals the importance of thr200 and gln92 for obtaining tight-binding inhibitors
Bioorg.Med.Chem.Lett., 18:2669-2674, 2008

PubMed Abstract: Ethoxzolamide, an almost forgotten inhibitor of the metalloenzyme carbonic anhydrase (CA, EC 4.2.1.1), is the only classical inhibitor whose structure in adduct with any isoform was not reported yet. We report here the inhibition data of this molecule with the 12 catalytically active mammalian isozymes (CA I-CA XIV) and the X-ray crystal structure with the cytosolic, ubiquitous isoform CA II. These data are presumably useful for the design of novel CA inhibitors, targeting various CA isozymes, considering that ethoxzolamide was already the lead molecule to obtain the second generation inhibitors, dorzolamide and brinzolamide, clinically used antiglaucoma agents with topical action, as well as various other investigational agents.

PubMed: 18359629
DOI: 10.1016/j.bmcl.2008.03.023

実験手法

X-RAY DIFFRACTION (1.8 Å)