6I0L

Crystal structure of human carbonic anhydrase I in complex with the 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-(4-sulfamoylphenyl)ethyl]urea inhibitor

6I0L の概要

• エントリーDOI: 10.2210/pdb6i0l/pdb
• 分子名称: Carbonic anhydrase 1, ZINC ION, 1-[4-chloranyl-3-(trifluoromethyl)phenyl]-3-[2-(4-sulfamoylphenyl)ethyl]urea, ... (6 entities in total)
• 機能のキーワード: carbonic anhydrase i, inhibitor, 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: 59122.16

構造登録者

Ferraroni, M.,Supuran, C.T.,Bozdag, M.,Chiapponi, D. (登録日: 2018-10-26, 公開日: 2019-11-20, 最終更新日: 2024-01-24)

主引用文献

Bozdag, M.,Ferraroni, M.,Ward, C.,Carta, F.,Bua, S.,Angeli, A.,Langdon, S.P.,Kunkler, I.H.,Al-Tamimi, A.S.,Supuran, C.T.
Carbonic anhydrase inhibitors based on sorafenib scaffold: Design, synthesis, crystallographic investigation and effects on primary breast cancer cells.
Eur.J.Med.Chem., 182:111600-111600, 2019

PubMed Abstract: Carbonic anhydrase inhibitors (CAIs) of the sulfonamide, sulfamate and coumarin classes bearing the phenylureido tail found in the clinically used drug Sorafenib, a multikinase inhibitor actually used for the management of hepatocellular carcinomas, are reported. All compounds were assayed on human (h) CA isoforms I, II, VII and IX, involved in various pathologies. Among the sulfonamides, several compounds were selective for inhibiting hCA IX, with K values in the low nanomolar ranges (i.e. 0.7-30.2 nM). We explored the binding modes of such compounds by means of X-ray crystallographic studies on isoform hCA I in adduct with one sulfonamide and a sulfamate inhibitor. Antiproliferative properties of some sulfamates on breast tumor cell lines were also investigated.

PubMed: 31419777
DOI: 10.1016/j.ejmech.2019.111600

実験手法

X-RAY DIFFRACTION (1.4 Å)