7BHH

4-(2-(3-(4-iodophenyl)selenoureido)ethyl)benzenesulfonamide in complex with Carbonic Anhydrase II

7BHH の概要

• エントリーDOI: 10.2210/pdb7bhh/pdb
• 分子名称: Carbonic anhydrase 2, ZINC ION, GLYCEROL, ... (5 entities in total)
• 機能のキーワード: carbonic anhydrase, inibitor, sulfonamide, organoseleno, 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: 29954.80

構造登録者

Angeli, A.,Ferraroni, M. (登録日: 2021-01-11, 公開日: 2022-03-02, 最終更新日: 2024-01-31)

主引用文献

Angeli, A.,Ferraroni, M.,Da'dara, A.A.,Selleri, S.,Pinteala, M.,Carta, F.,Skelly, P.J.,Supuran, C.T.
Structural Insights into Schistosoma mansoni Carbonic Anhydrase (SmCA) Inhibition by Selenoureido-Substituted Benzenesulfonamides.
J.Med.Chem., 64:10418-10428, 2021

PubMed Abstract: Tegumental carbonic anhydrase from the worm (SmCA) is considered a new anti-parasitic target because suppressing its expression interferes with schistosome metabolism and virulence. Here, we present the inhibition profiles of selenoureido compounds on recombinant SmCA and resolution of the first X-ray crystal structures of SmCA in adduct with a selection of such inhibitors. The key molecular features of such compounds in adduct with SmCA were obtained and compared to the human isoform hCA II, in order to understand the main structural factors responsible for enzymatic affinity and selectivity. Compounds that more specifically inhibited the schistosome versus human enzymes were identified. The results expand current knowledge in the field and pave the way for the development of more potent antiparasitic agents in the near future.

PubMed: 34232641
DOI: 10.1021/acs.jmedchem.1c00840

実験手法

X-RAY DIFFRACTION (1.4 Å)