5BPE

Crystal structure of EV71 3Cpro in complex with a potent and selective Inhibitor

5BPE の概要

• エントリーDOI: 10.2210/pdb5bpe/pdb
• 関連するBIRD辞書のPRD_ID: PRD_002211
• 分子名称: EV71 3Cpro, (2~{S})-~{N}-[(1~{R},2~{S})-1-cyano-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepiperidin-3-yl]propan-2-yl]-3-phenyl-2-[[(~{E})-3-phenylprop-2-enoyl]amino]propanamide (3 entities in total)
• 機能のキーワード: protease, inhibitor, hydrolase
• 由来する生物種: Enterovirus A71
• タンパク質・核酸の鎖数: 1
• 化学式量合計: 20479.68

構造登録者

Luqing, S.,Yin, Z. (登録日: 2015-05-28, 公開日: 2015-11-25, 最終更新日: 2024-03-20)

主引用文献

Zhai, Y.,Zhao, X.,Cui, Z.,Wang, M.,Wang, Y.,Li, L.,Sun, Q.,Yang, X.,Zeng, D.,Liu, Y.,Sun, Y.,Lou, Z.,Shang, L.,Yin, Z.
Cyanohydrin as an Anchoring Group for Potent and Selective Inhibitors of Enterovirus 71 3C Protease
J.Med.Chem., 58:9414-9420, 2015

PubMed Abstract: Cyanohydrin derivatives as enterovirus 71 (EV71) 3C protease (3C(pro)) inhibitors have been synthesized and assayed for their biochemical and antiviral activities. Compared with the reported inhibitors, cyanohydrins (1S,2S,2'S,5S)-16 and (1R,2S,2'S,5S)-16 exhibited significantly improved activity and attractive selectivity profiles against other proteases, which were a result of the specific interactions between the cyanohydrin moiety and the catalytic site of 3C(pro). Cyanohydrin as an anchoring group with high selectivity and excellent inhibitory activity represents a useful choice for cysteine protease inhibitors.

PubMed: 26571192
DOI: 10.1021/acs.jmedchem.5b01013

実験手法

X-RAY DIFFRACTION (2.7 Å)