3PO6

Crystal structure of human carbonic anhydrase II with 6,7-Dimethoxy-1-methyl-3,4-dihydroisoquinoline-2(1H)-sulfonamide

3PO6 の概要

• エントリーDOI: 10.2210/pdb3po6/pdb
• 関連するPDBエントリー: 3IGP
• 分子名称: Carbonic anhydrase 2, ZINC ION, (1S)-6,7-dimethoxy-1-methyl-3,4-dihydroisoquinoline-2(1H)-sulfonamide, ... (7 entities in total)
• 機能のキーワード: carbonic anhydrase, 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: 30223.39

構造登録者

Mader, P.,Brynda, J.,Gitto, R.,Agnello, S.,Ferro, S.,De Luca, L.,Vullo, D.,Supuran, C.T.,Chimirri, A. (登録日: 2010-11-22, 公開日: 2011-04-06, 最終更新日: 2024-03-20)

主引用文献

Mader, P.,Brynda, J.,Gitto, R.,Agnello, S.,Pachl, P.,Supuran, C.T.,Chimirri, A.,Rezacova, P.
Structural basis for the interaction between carbonic anhydrase and 1,2,3,4-tetrahydroisoquinolin-2-ylsulfonamides.
J.Med.Chem., 54:2522-2526, 2011

PubMed Abstract: Isoquinolinesulfonamides inhibit human carbonic anhydrases (hCAs) and display selectivity toward therapeutically relevant isozymes. The crystal structure of hCA II in complex with 6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-ylsulfonamide revealed unusual inhibitor binding. Structural analyses allowed for discerning the fine details of the inhibitor binding mode to the active site, thus providing clues for the future design of even more selective inhibitors for druggable isoforms such as the cancer associated hCA IX and neuronal hCA VII.

PubMed: 21395315
DOI: 10.1021/jm2000213

実験手法

X-RAY DIFFRACTION (1.47 Å)