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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

Summary for 6XHN
Entry DOI10.2210/pdb6xhn/pdb
Descriptor3C-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)
Functional Keywordscoronavirus protease inhibitor complex, viral protein
Biological sourceHuman SARS coronavirus (SARS-CoV)
Total number of polymer chains2
Total formula weight69132.74
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 citationHoffman, 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
Cited by
PubMed: 33054210
DOI: 10.1021/acs.jmedchem.0c01063
PDB entries with the same primary citation
Experimental method
X-RAY DIFFRACTION (1.377 Å)
Structure validation

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