6YQU

CRYSTAL STRUCTURE OF HUMAN CA II IN COMPLEX WITH 2-MERCAPTOBENZOXAZOLE

6YQU の概要

• エントリーDOI: 10.2210/pdb6yqu/pdb
• 分子名称: Carbonic anhydrase 2, ZINC ION, 3~{H}-1,3-benzoxazole-2-thione, ... (6 entities in total)
• 機能のキーワード: mercaptobenzoxazole, carbonic anhydrase, inhibitor complex, 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: 29754.02

構造登録者

Alterio, V.,De Simone, G.,Esposito, D. (登録日: 2020-04-18, 公開日: 2020-07-01, 最終更新日: 2024-01-24)

主引用文献

Bozdag, M.,Supuran, C.T.,Esposito, D.,Angeli, A.,Carta, F.,Monti, S.M.,De Simone, G.,Alterio, V.
2-Mercaptobenzoxazoles: a class of carbonic anhydrase inhibitors with a novel binding mode to the enzyme active site.
Chem.Commun.(Camb.), 56:8297-8300, 2020

PubMed Abstract: 2-Mercaptobenzoxazole is a widely used organic scaffold in medicinal chemistry. By means of kinetic and structural studies, we demonstrate that this molecule can effectively be used to inhibit hCAs showing a peculiar binding mode. The results reported here can pave the way for the development of selective CA inhibitors.

PubMed: 32573627
DOI: 10.1039/d0cc02857f

実験手法

X-RAY DIFFRACTION (1.478 Å)