5LMD

The crystal structure of hCA II in complex with a benzoxaborole inhibitor

5LMD の概要

• エントリーDOI: 10.2210/pdb5lmd/pdb
• 分子名称: Carbonic anhydrase 2, ZINC ION, 1-[7,7-bis(oxidanyl)-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-trien-4-yl]-3-(2-methoxy-5-methyl-phenyl)urea, ... (4 entities in total)
• 機能のキーワード: benzoxaborole, zinc enzyme, inhibitor, lyase
• 由来する生物種: Homo sapiens (Human)
• 細胞内の位置: Cytoplasm : P00918
• タンパク質・核酸の鎖数: 1
• 化学式量合計: 29871.85

構造登録者

De Simone, G.,Alterio, V.,Esposito, D.,Di Fiore, A. (登録日: 2016-07-29, 公開日: 2016-10-19, 最終更新日: 2024-01-10)

主引用文献

Alterio, V.,Cadoni, R.,Esposito, D.,Vullo, D.,Fiore, A.D.,Monti, S.M.,Caporale, A.,Ruvo, M.,Sechi, M.,Dumy, P.,Supuran, C.T.,Simone, G.,Winum, J.Y.
Benzoxaborole as a new chemotype for carbonic anhydrase inhibition.
Chem.Commun.(Camb.), 52:11983-11986, 2016

PubMed Abstract: In this paper we report the synthesis of a series of benzoxaborole derivatives, their inhibition properties against some carbonic anhydrases (CAs), recognized as important drug targets, and the characterization of the binding mode of these molecules to the CA active site. Our data provide the first experimental evidence that benzoxaboroles can be efficiently used as CA inhibitors.

PubMed: 27722534
DOI: 10.1039/c6cc06399c

実験手法

X-RAY DIFFRACTION (1.7 Å)