4XBC

1.60 A resolution structure of Norovirus 3CL protease complex with a covalently bound dipeptidyl inhibitor (1R,2S)-2-({N-[(benzyloxy)carbonyl]-3-cyclohexyl-L-alanyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid (Hexagonal Form)

4XBC の概要

• エントリーDOI: 10.2210/pdb4xbc/pdb
• 関連するPDBエントリー: 4XBB 4XBD
• 分子名称: 3C-LIKE PROTEASE, (1R,2S)-2-({N-[(benzyloxy)carbonyl]-3-cyclohexyl-L-alanyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, TETRAETHYLENE GLYCOL, ... (4 entities in total)
• 機能のキーワード: protease, norovirus, norwalk virus, antiviral inhibitors, dipeptidyl inhibitor, hydrolase-hydrolase inhibitor complex, hydrolase/hydrolase inhibitor
• 由来する生物種: Norwalk virus (strain GI/Human/United States/Norwalk/1968) (Hu/NV/NV/1968/US)
• 細胞内の位置: Protein p48: Host membrane ; Single-pass membrane protein . NTPase: Host membrane ; Single- pass membrane protein . Protein p22: Host membrane ; Single-pass membrane protein : Q83883
• タンパク質・核酸の鎖数: 1
• 化学式量合計: 20845.97

構造登録者

Lovell, S.,Battaile, K.P.,Mehzabeen, N.,Kankanamalage, A.C.G.,Kim, Y.,Weerawarna, P.M.,Uy, R.A.Z.,Damalanka, V.C.,Mandadapu, S.R.,Alliston, K.R.,Groutas, W.C.,Chang, K.-O. (登録日: 2014-12-16, 公開日: 2015-03-25, 最終更新日: 2017-11-22)

• 主引用文献: Galasiti Kankanamalage, A.C.,Kim, Y.,Weerawarna, P.M.,Uy, R.A.,Damalanka, V.C.,Mandadapu, S.R.,Alliston, K.R.,Mehzabeen, N.,Battaile, K.P.,Lovell, S.,Chang, K.O.,Groutas, W.C.; Structure-Guided Design and Optimization of Dipeptidyl Inhibitors of Norovirus 3CL Protease. Structure-Activity Relationships and Biochemical, X-ray Crystallographic, Cell-Based, and In Vivo Studies.; J.Med.Chem., 58:3144-3155, 2015; PubMed: 25761614; DOI: 10.1021/jm5019934

実験手法

X-RAY DIFFRACTION (1.6 Å)