6XHN

Covalent complex of SARS-CoV main protease with 4-methoxy-N-[(2S)-4-methyl-1-oxo-1-({(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}amino)pentan-2-yl]-1H-indole-2-carboxamide

6XHN の概要

• エントリーDOI: 10.2210/pdb6xhn/pdb
• 分子名称: 3C-like proteinase, (3S)-3-{[N-(4-methoxy-1H-indole-2-carbonyl)-L-leucyl]amino}-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl 2-cyanobenzoate, 1,2-ETHANEDIOL, ... (4 entities in total)
• 機能のキーワード: coronavirus protease inhibitor complex, viral protein
• 由来する生物種: Human SARS coronavirus (SARS-CoV)
• タンパク質・核酸の鎖数: 2
• 化学式量合計: 69132.74

構造登録者

Gajiwala, K.S.,Ferre, R.A.,Ryan, K.,Stewart, A.E. (登録日: 2020-06-19, 公開日: 2020-07-08, 最終更新日: 2023-10-18)

• 主引用文献: Hoffman, R.L.,Kania, R.S.,Brothers, M.A.,Davies, J.F.,Ferre, R.A.,Gajiwala, K.S.,He, M.,Hogan, R.J.,Kozminski, K.,Li, L.Y.,Lockner, J.W.,Lou, J.,Marra, M.T.,Mitchell Jr., L.J.,Murray, B.W.,Nieman, J.A.,Noell, S.,Planken, S.P.,Rowe, T.,Ryan, K.,Smith 3rd, G.J.,Solowiej, J.E.,Steppan, C.M.,Taggart, B.; Discovery of Ketone-Based Covalent Inhibitors of Coronavirus 3CL Proteases for the Potential Therapeutic Treatment of COVID-19.; J.Med.Chem., 63:12725-12747, 2020; PubMed: 33054210; DOI: 10.1021/acs.jmedchem.0c01063

実験手法

X-RAY DIFFRACTION (1.377 Å)