6XHM

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

Summary for 6XHM

• Entry DOI: 10.2210/pdb6xhm/pdb
• Descriptor: 3C-like proteinase, N-[(2S)-1-({(2S,3S)-3,4-dihydroxy-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide, 1,2-ETHANEDIOL, ... (4 entities in total)
• Functional Keywords: coronavirus protease inhibitor complex, viral protein
• Biological source: Severe acute respiratory syndrome coronavirus 2 (2019-nCoV)
• Total number of polymer chains: 2
• Total formula weight: 68662.26

Authors

Gajiwala, K.S.,Ferre, R.A.,Ryan, K.,Stewart, A.E. (deposition date: 2020-06-19, release date: 2020-07-08, Last modification date: 2023-10-18)

• Primary citation: 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

Experimental method

X-RAY DIFFRACTION (1.406 Å)