7R1X

human Carbonic Anhydrase II in complex with 4-oxo-N-(4-sulfamoylphenethyl)-1,3,4,6,7,11b-hexahydro-2H-pyrazino[2,1-a]isoquinoline-2-carbothioamide

これはPDB形式変換不可エントリーです。

7R1X の概要

• エントリーDOI: 10.2210/pdb7r1x/pdb
• 分子名称: Carbonic anhydrase 2, GLYCEROL, 4-oxo-N-(4-sulfamoylphenethyl)-1,3,4,6,7,11b-hexahydro-2H-pyrazino[2,1-a]isoquinoline-2-carbothioamide, ... (5 entities in total)
• 機能のキーワード: sulfonamide, human carbonic anhydrase ii, inhibitor, metalloenzyme, 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: 29891.14

構造登録者

Angeli, A.,Ferraroni, M. (登録日: 2022-02-03, 公開日: 2023-02-15, 最終更新日: 2024-02-07)

主引用文献

Angeli, A.,Ferraroni, M.,Carta, F.,Haberli, C.,Keiser, J.,Costantino, G.,Supuran, C.T.
Development of Praziquantel sulphonamide derivatives as antischistosomal drugs.
J Enzyme Inhib Med Chem, 37:1479-1494, 2022

PubMed Abstract: The almost empty armamentarium to treat schistosomiasis, a neglected parasitic disorder caused by trematode flatworms of the genus , except Praziquantel (PZQ), urged to find new alternatives to fight this infection. Carbonic Anhydrase from (SmCA) is a possible new target against this nematode. Here, we propose new PZQ derivatives bearing a primary sulphonamide group in order to obtain hybrid drugs. All compounds were evaluated for their inhibition profiles on both humans and Schistosoma CAs, X-ray crystal data of SmCA and hCA II in adduct with some inhibitors were obtained allowing the understanding of the main structural factors responsible of activity. The compounds showed inhibition of immature and adult , but further optimisation is required for improved activity.

PubMed: 35635137
DOI: 10.1080/14756366.2022.2078970

実験手法

X-RAY DIFFRACTION (1.35 Å)