9GFV

HUMAN CARBONIC ANHYDRASE II IN COMPLEX WITH 4-methylphenyl-boronic acid

これはPDB形式変換不可エントリーです。

9GFV の概要

• エントリーDOI: 10.2210/pdb9gfv/pdb
• 分子名称: Carbonic anhydrase 2, ZINC ION, (4-methylphenyl)-tris(oxidanyl)boron, ... (5 entities in total)
• 機能のキーワード: carbonic anhydrase ii, protein-inhibitor complex, inhibitor, boronic acid, 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: 29691.62

構造登録者

Alterio, v.,De Simone, G.,Esposito, D. (登録日: 2024-08-12, 公開日: 2024-11-06, 最終更新日: 2024-11-13)

主引用文献

Esposito, D.,Monti, S.M.,Supuran, C.T.,Winum, J.Y.,De Simone, G.,Alterio, V.
Exploring the binding mode of phenyl and vinyl boronic acids to human carbonic anhydrases.
Int.J.Biol.Macromol., 282:136873-136873, 2024

PubMed Abstract: Boronic acids are an interesting but still poorly studied class of carbonic anhydrase inhibitors. Previous investigations proved that derivatives incorporating aromatic, arylalkyl, and arylalkenyl moieties are low micromolar to millimolar inhibitors for several α- and β-CAs involved in pathologic states. Here we report a high-resolution X-ray study on two classes of boronic acids (phenyl and vinyl) in complex with hCA II. Our results unambiguously clarify the binding mode of these molecules to the human carbonic anhydrase active site, which occurs through their tetrahedral anionic form, regardless of the nature of the organic scaffold. Data here presented contribute to the understanding of the inhibition mechanism of boronic acids that can be fruitfully used for the rational design of novel and effective isozyme-specific carbonic anhydrase inhibitors.

PubMed: 39454912
DOI: 10.1016/j.ijbiomac.2024.136873

実験手法

X-RAY DIFFRACTION (1.14 Å)