5E0G

1.20 A resolution structure of Norovirus 3CL protease in complex with a triazole-based macrocyclic (17-mer) inhibitor

5E0G の概要

• エントリーDOI: 10.2210/pdb5e0g/pdb
• 関連するPDBエントリー: 5E0H 5E0J
• 関連するBIRD辞書のPRD_ID: PRD_002201
• 分子名称: Norovirus 3C-like protease, CHLORIDE ION, (phenylmethyl) ~{N}-[(8~{S},11~{S},14~{S})-8-(hydroxymethyl)-11-(2-methylpropyl)-5,10,13-tris(oxidanylidene)-1,4,9,12,17,18-hexazabicyclo[14.2.1]nonadeca-16(19),17-dien-14-yl]carbamate, ... (4 entities in total)
• 機能のキーワード: protease, norovirus, norwalk virus, antiviral inhibitors, triazole macrocyclic inhibitor, cell permeable, 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: 20705.20

構造登録者

Lovell, S.,Battaile, K.P.,Mehzabeen, N.,Weerawarna, P.M.,Kim, Y.,Kankanamalage, A.C.G.,Damalanka, V.C.,Lushington, G.H.,Alliston, K.R.,Chang, K.-O.,Groutas, W.C. (登録日: 2015-09-28, 公開日: 2016-05-04, 最終更新日: 2024-11-06)

主引用文献

Weerawarna, P.M.,Kim, Y.,Galasiti Kankanamalage, A.C.,Damalanka, V.C.,Lushington, G.H.,Alliston, K.R.,Mehzabeen, N.,Battaile, K.P.,Lovell, S.,Chang, K.O.,Groutas, W.C.
Structure-based design and synthesis of triazole-based macrocyclic inhibitors of norovirus protease: Structural, biochemical, spectroscopic, and antiviral studies.
Eur.J.Med.Chem., 119:300-318, 2016

PubMed Abstract: Outbreaks of acute gastroenteritis caused by noroviruses constitute a public health concern worldwide. To date, there are no approved drugs or vaccines for the management and prophylaxis of norovirus infections. A potentially effective strategy for the development of norovirus therapeutics entails the discovery of inhibitors of norovirus 3CL protease, an enzyme essential for noroviral replication. We describe herein the structure-based design of the first class of permeable, triazole-based macrocyclic inhibitors of norovirus 3C-like protease, as well as pertinent X-ray crystallographic, biochemical, spectroscopic, and antiviral studies.

PubMed: 27235842
DOI: 10.1016/j.ejmech.2016.04.013

実験手法

X-RAY DIFFRACTION (1.2 Å)