9G38

CRYSTAL STRUCTURE OF HUMAN CARBONIC ANHYDRASE II IN COMPLEX WITH SALVIANOLIC ACID P

これはPDB形式変換不可エントリーです。

9G38 の概要

• エントリーDOI: 10.2210/pdb9g38/pdb
• 分子名称: Carbonic anhydrase 2, Salvianolic acid P, ZINC ION, ... (5 entities in total)
• 機能のキーワード: carbonic anhydrase ii, salvianolic acid p, complex, inhibitor, 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: 30173.27

構造登録者

Alterio, V.,De Simone, G. (登録日: 2024-07-11, 公開日: 2025-01-22)

主引用文献

Paloukopoulou, C.,Ntagli, O.S.,Gherardi, L.,Dourdouni, V.,Filippou, G.,Alterio, V.,Giovannuzzi, S.,Massardi, M.L.,De Simone, G.,Ronca, R.,Supuran, C.T.,Pescitelli, G.,Karioti, A.
Depsides from Origanum dictamnus and Satureja pilosa as selective inhibitors of carbonic anhydrases: Isolation, structure elucidation, X-ray crystallography.
Arch Pharm, 358:e2400823-e2400823, 2025

PubMed Abstract: In this study, four depsides were isolated from Origanum dictamnus L. and Satureja pilosa Velen. medicinal plants and their structures were assessed by means of one-dimensional (1D)- and two-dimensional (2D)-nuclear magnetic resonance, high resolution mass spectrometry, and electronic circular dichroism analyses. The compound 1, herein reported for the first time, salvianolic acid P 2, clinopodic acid I 3, and clinopodic acid O 4 were all profiled in vitro on a panel of human (h) expressed carbonic anhydrases (CAs; EC 4.2.1.1) and preferential inhibition for the tumor-associated human carbonic anhydrase (hCA) IX and hCA XII over the constitutively expressed hCA I and hCA II isoforms was observed. X-ray crystallography allowed us to assess the binding mode of salvianolic acid P 2 to hCA II. The compounds exhibited significant cytotoxic effects on the human triple-negative breast cancer cell line MDA-MB-231, suggesting that this class of depsides are promising molecules for future investigation.

PubMed: 39711099
DOI: 10.1002/ardp.202400823

実験手法

X-RAY DIFFRACTION (1.2 Å)