7ASJ

Crystal structure for the complex of human carbonic anhydrase II and 3-(3-methyl-3-phenethylureido)benzenesulfonamide

7ASJ の概要

• エントリーDOI: 10.2210/pdb7asj/pdb
• 分子名称: Carbonic anhydrase 2, ZINC ION, GLYCEROL, ... (6 entities in total)
• 機能のキーワード: carbonic anhydrase ii, inhibitor, hca ii, 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: 29802.96

構造登録者

Angeli, A.,Ferraroni, M. (登録日: 2020-10-27, 公開日: 2021-11-24, 最終更新日: 2024-01-31)

主引用文献

Vannozzi, G.,Vullo, D.,Angeli, A.,Ferraroni, M.,Combs, J.,Lomelino, C.,Andring, J.,Mckenna, R.,Bartolucci, G.,Pallecchi, M.,Lucarini, L.,Sgambellone, S.,Masini, E.,Carta, F.,Supuran, C.T.
One-Pot Procedure for the Synthesis of Asymmetric Substituted Ureido Benzene Sulfonamides as Effective Inhibitors of Carbonic Anhydrase Enzymes.
J.Med.Chem., 65:824-837, 2022

PubMed Abstract: We report a one-pot procedure for the synthesis of asymmetrical ureido-containing benzenesulfonamides based on in situ generation of the corresponding isocyanatobenezenesulfonamide species, which were trapped with the appropriate amines. A library of new compounds was generated and evaluated in vitro for their inhibition properties against a representative panel of the human (h) metalloenzymes carbonic anhydrases (EC 4.2.1.1), and the best performing compounds on the isozyme II (i.e., , , , and ) were screened for their ability to reduce the intraocular pressure in glaucomatous rabbits. In addition, the binding modes of , , and were assessed by means of X-ray crystallography.

PubMed: 34958217
DOI: 10.1021/acs.jmedchem.1c01906

実験手法

X-RAY DIFFRACTION (1.43 Å)