7MU3

human carbonic anhydrase 9 mimic with compound

7MU3 の概要

• エントリーDOI: 10.2210/pdb7mu3/pdb
• 分子名称: Carbonic anhydrase 2, ZINC ION, ethyl (8R)-7-methyl-3-({[(4-sulfamoylphenyl)methyl]carbamothioyl}amino)pyrazolo[1,5-a]pyrimidine-6-carboxylate, ... (7 entities in total)
• 機能のキーワード: human carbonic anhydrase ii; drug discovery; privileged scaffolds, 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: 30190.15

構造登録者

Peat, T.S. (登録日: 2021-05-14, 公開日: 2021-08-25, 最終更新日: 2023-10-18)

主引用文献

Gumus, A.,Bozdag, M.,Angeli, A.,Peat, T.S.,Carta, F.,Supuran, C.T.,Selleri, S.
Privileged scaffolds in medicinal chemistry: Studies on pyrazolo[1,5-a]pyrimidines on sulfonamide containing Carbonic Anhydrase inhibitors.
Bioorg.Med.Chem.Lett., 49:128309-128309, 2021

PubMed Abstract: We report for the first time a small series of compounds endowed in vitro with inhibitory properties for the human (h) expressed Carbonic Anhydrase (CAs, E.C. 4.2.1.1) enzymes of physiological interest (i.e. I, II, VA, IX and XII) and bearing the pyrazolo[1,5-a]pyrimidine (PP) scaffold at the tail section. Among the series reported, 1a-3a, 7a, 8a, 1b and 2b resulted effective ligands and with good selectivities for the hCAs II, IX or XII. In consideration of the nearly matching K values of 7a for both the hCA II and IX (i.e. 26.4 and 23.0 nM respectively) we explored its binding mode within the CA IX mimic isoform by means of X-ray crystal experiments on the corresponding adduct.

PubMed: 34371130
DOI: 10.1016/j.bmcl.2021.128309

実験手法

X-RAY DIFFRACTION (1.35 Å)