6Y00

crystal structure of human carbonic anhydrase I in complex with 4-(3-(2-((2-fluorobenzyl)amino)ethyl)ureido) benzenesulfonamide

6Y00 の概要

• エントリーDOI: 10.2210/pdb6y00/pdb
• 関連するPDBエントリー: 6xze 6xzo 6xzs 6xzx 6xzy
• 分子名称: Carbonic anhydrase 1, ZINC ION, 1-[2-[(4-bromanyl-2-oxidanyl-phenyl)methylamino]ethyl]-3-(3-sulfamoylphenyl)urea, ... (4 entities in total)
• 機能のキーワード: inhibitor, carbon dioxide, carbonic anhydrase, lyase
• 由来する生物種: Homo sapiens (Human)
• タンパク質・核酸の鎖数: 2
• 化学式量合計: 58829.82

構造登録者

Zanotti, G.,Majid, A.,Bozdag, M.,Angeli, A.,Carta, F.,Berto, P.,Supuran, C. (登録日: 2020-02-05, 公開日: 2020-09-23, 最終更新日: 2024-01-24)

主引用文献

Ali, M.,Bozdag, M.,Farooq, U.,Angeli, A.,Carta, F.,Berto, P.,Zanotti, G.,Supuran, C.T.
Benzylaminoethyureido-Tailed Benzenesulfonamides: Design, Synthesis, Kinetic and X-ray Investigations on Human Carbonic Anhydrases.
Int J Mol Sci, 21:-, 2020

PubMed Abstract: A drug design strategy of carbonic anhydrase inhibitors (CAIs) belonging to sulfonamides incorporating ureidoethylaminobenzyl tails is presented. A variety of substitution patterns on the ring and the tails, located on - or - positions with respect to the sulfonamide warheads were incorporated in the new compounds. Inhibition of human carbonic anhydrases (hCA) isoforms I, II, IX and XII, involving various pathologies, was assessed with the new compounds. Selective inhibitory profile towards hCA II was observed, the most active compounds being low nM inhibitors (s of 2.8-9.2 nM, respectively). Extensive X-ray crystallographic analysis of several sulfonamides in an adduct with hCA I allowed an in-depth understanding of their binding mode and to lay a detailed structure-activity relationship.

PubMed: 32272689
DOI: 10.3390/ijms21072560

実験手法

X-RAY DIFFRACTION (1.37 Å)