2HOC

Crystal structure of the human carbonic anhydrase II in complex with the 5-(4-amino-3-chloro-5-fluorophenylsulfonamido)-1,3,4-thiadiazole-2-sulfonamide inhibitor

2HOC の概要

• エントリーDOI: 10.2210/pdb2hoc/pdb
• 関連するPDBエントリー: 1CA2 2HNC
• 分子名称: Carbonic anhydrase 2, ZINC ION, 5-{[(4-AMINO-3-CHLORO-5-FLUOROPHENYL)SULFONYL]AMINO}-1,3,4-THIADIAZOLE-2-SULFONAMIDE, ... (6 entities in total)
• 機能のキーワード: protein-inhibitor complex, 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: 30412.71

構造登録者

Menchise, V.,Di Fiore, A.,De Simone, G. (登録日: 2006-07-14, 公開日: 2006-10-10, 最終更新日: 2023-08-30)

主引用文献

Menchise, V.,Simone, G.D.,Fiore, A.D.,Scozzafava, A.,Supuran, C.T.
Carbonic anhydrase inhibitors: X-ray crystallographic studies for the binding of 5-amino-1,3,4-thiadiazole-2-sulfonamide and 5-(4-amino-3-chloro-5-fluorophenylsulfonamido)-1,3,4-thiadiazole-2-sulfonamide to human isoform II.
Bioorg.Med.Chem.Lett., 16:6204-6208, 2006

PubMed Abstract: The X-ray crystal structures of 5-amino-1,3,4-thiadiazole-2-sulfonamide (the acetazolamide precursor) and 5-(4-amino-3-chloro-5-fluorophenylsulfonamido)-1,3,4-thiadiazole-2-sulfonamide in complex with the human isozyme II of carbonic anhydrase (CA, EC 4.2.1.1) are reported. The thiadiazole-sulfonamide moiety of the two compounds binds in the canonic manner to the zinc ion and interacts with Thr199, Glu106, and Thr200. The substituted phenyl tail of the second inhibitor was positioned in the hydrophobic part of the binding pocket, at van der Waals distance from Phe131, Val 135, Val141, Leu198, Pro202, and Leu204. These structures may help in the design of better inhibitors of these widespread zinc-containing enzymes.

PubMed: 17000110
DOI: 10.1016/j.bmcl.2006.09.022

実験手法

X-RAY DIFFRACTION (2.1 Å)