6GOT

Crystal structure of human carbonic anhydrase II in complex with the inhibitor 4-(phenethylthio)benzenesulfonamide

6GOT の概要

• エントリーDOI: 10.2210/pdb6got/pdb
• 分子名称: Carbonic anhydrase 2, ZINC ION, GLYCEROL, ... (5 entities in total)
• 機能のキーワード: lyase
• 由来する生物種: Homo sapiens (Human)
• タンパク質・核酸の鎖数: 1
• 化学式量合計: 29832.06

構造登録者

Ferraroni, M.,Supuran, C.T.,Angeli, A. (登録日: 2018-06-04, 公開日: 2018-10-03, 最終更新日: 2024-01-17)

主引用文献

Angeli, A.,Tanini, D.,Capperucci, A.,Malevolti, G.,Turco, F.,Ferraroni, M.,Supuran, C.T.
Synthesis of different thio-scaffolds bearing sulfonamide with subnanomolar carbonic anhydrase II and IX inhibitory properties and X-ray investigations for their inhibitory mechanism.
Bioorg. Chem., 81:642-648, 2018

PubMed Abstract: Several new molecules with different thio-scaffolds were designed, synthesised, and evaluated biologically as inhibitors of Carbonic Anhydrases (CAIs). The structure-activity relationship analysis identified thioether derivatives, here reported, as a potent and selective CAIs against hCA II and hCA IX. High resolution X-ray structure of inhibitor bound hCA II revealed extensive interactions with the hydrophobic pocket of active site and provided molecular insight into the binding properties of these new inhibitors.

PubMed: 30253337
DOI: 10.1016/j.bioorg.2018.09.028

実験手法

X-RAY DIFFRACTION (1.56 Å)