6LKA

Crystal Structure of EV71-3C protease with a Novel Macrocyclic Compounds

6LKA の概要

• エントリーDOI: 10.2210/pdb6lka/pdb
• 分子名称: 3C proteinase, ~{N}-[(2~{S})-1-[[(2~{S},3~{S},6~{S},7~{Z},12~{E})-4,9-bis(oxidanylidene)-6-[[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]methyl]-2-phenyl-1,10-dioxa-5-azacyclopentadeca-7,12-dien-3-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide (3 entities in total)
• 機能のキーワード: enterovirus 71, 3c protease inhibitor, hydrolase inhibitor, virus, 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: 20611.71

構造登録者

Li, P.,Wu, S.Q.,Xiao, T.Y.C.,Li, Y.L.,Su, Z.M.,Hao, F.,Hu, G.P.,Hu, J.,Lin, F.S.,Chen, X.S.,Gu, Z.X.,He, H.Y.,Li, J.,Chen, S.H. (登録日: 2019-12-18, 公開日: 2020-06-17, 最終更新日: 2024-11-20)

主引用文献

Li, P.,Wu, S.,Xiao, T.,Li, Y.,Su, Z.,Wei, W.,Hao, F.,Hu, G.,Lin, F.,Chen, X.,Gu, Z.,Lin, T.,He, H.,Li, J.,Chen, S.
Design, synthesis, and evaluation of a novel macrocyclic anti-EV71 agent.
Bioorg.Med.Chem., 28:115551-115551, 2020

PubMed Abstract: We describe here the design, synthesis, and evaluation of a macrocyclic peptidomimetic as a potent agent targeting enterovirus A71 (EV71). The compound has a 15-membered macrocyclic ring in a defined conformation. Yamaguchi esterification reaction was used to close the 15-membered macrocycle instead of the typical Ru-catalyzed ring-closing olefin metathesis reaction. The crystallographic characterization of the complex between this compound and its target, 3C protease from EV71, validated the design and paved the way for the generation of a new series of anti-EV71 agents.

PubMed: 32503695
DOI: 10.1016/j.bmc.2020.115551

実験手法

X-RAY DIFFRACTION (2.033 Å)