7BI5

Human CA II in complex with benzyl alcohol

7BI5 の概要

• エントリーDOI: 10.2210/pdb7bi5/pdb
• 分子名称: Carbonic anhydrase 2, ZINC ION, phenylmethanol, ... (4 entities in total)
• 機能のキーワード: benzyl alcohol, primary alcohol, 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: 29462.61

構造登録者

Alterio, V.,De Simone, G. (登録日: 2021-01-12, 公開日: 2021-03-17, 最終更新日: 2024-01-31)

主引用文献

De Simone, G.,Bua, S.,Supuran, C.T.,Alterio, V.
Benzyl alcohol inhibits carbonic anhydrases by anchoring to the zinc coordinated water molecule.
Biochem.Biophys.Res.Commun., 548:217-221, 2021

PubMed Abstract: Up to date alcohols have been scarcely investigated as carbonic anhydrase (CA) inhibitors. To get more insights into the CA inhibition properties of this class of molecules, in this paper, by means of inhibition assays and X-ray crystallographic studies we report a detailed characterization of the CA inhibition properties and the binding mode to human CA II of benzyl alcohol. Results show that, although possessing a very simple scaffold, this molecule acts as a micromolar CA II inhibitor, which anchors to the enzyme active site by means of an H-bond interaction with the zinc bound solvent molecule. Taken together our results clearly indicate primary alcohols as a class of CA inhibitors that deserve to be more investigated.

PubMed: 33647799
DOI: 10.1016/j.bbrc.2021.02.067

実験手法

X-RAY DIFFRACTION (1.74 Å)