5TG2

1.75 A resolution structure of Norovirus 3CL protease in complex with the a n-pentyl substituted macrocyclic inhibitor (17-mer)

5TG2 の概要

• エントリーDOI: 10.2210/pdb5tg2/pdb
• 関連するPDBエントリー: 5TG1
• 関連するBIRD辞書のPRD_ID: PRD_002248
• 分子名称: 3C-LIKE PROTEASE, (4S,7S,17R)-7-(hydroxymethyl)-4-(2-methylpropyl)-17-pentyl-1-oxa-3,6,11-triazacycloheptadecane-2,5,10-trione (3 entities in total)
• 機能のキーワード: protease, norovirus, norwalk virus, antiviral inhibitors, macrocyclic inhibitor, hydrolase-hydrolase inhibitor complex, protease-protease inhibitor complex, protease/protease inhibitor
• 由来する生物種: Norwalk virus (Hu/NV/NV/1968/US)
• タンパク質・核酸の鎖数: 1
• 化学式量合計: 20567.74

構造登録者

Lovell, S.,Battaile, K.P.,Mehzabeen, N.,Damalanka, V.C.,Kim, Y.,Kankanamalage, A.C.G.,Chang, K.-O.,Groutas, W.C. (登録日: 2016-09-27, 公開日: 2017-01-11, 最終更新日: 2024-11-20)

主引用文献

Damalanka, V.C.,Kim, Y.,Galasiti Kankanamalage, A.C.,Lushington, G.H.,Mehzabeen, N.,Battaile, K.P.,Lovell, S.,Chang, K.O.,Groutas, W.C.
Design, synthesis, and evaluation of a novel series of macrocyclic inhibitors of norovirus 3CL protease.
Eur J Med Chem, 127:41-61, 2016

PubMed Abstract: Norovirus infections have a major impact on public health worldwide, yet there is a current dearth of norovirus-specific therapeutics and prophylactics. This report describes the discovery of a novel class of macrocyclic inhibitors of norovirus 3C-like protease, a cysteine protease that is essential for virus replication. SAR, structural, and biochemical studies were carried out to ascertain the effect of structure on pharmacological activity and permeability. Insights gained from these studies have laid a solid foundation for capitalizing on the therapeutic potential of the series of inhibitors described herein.

PubMed: 28038326
DOI: 10.1016/j.ejmech.2016.12.033

実験手法

X-RAY DIFFRACTION (1.75 Å)