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 DOI | 10.2210/pdb6xhn/pdb |
Descriptor | 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) |
Functional Keywords | coronavirus protease inhibitor complex, viral protein |
Biological source | Human SARS coronavirus (SARS-CoV) |
Total number of polymer chains | 2 |
Total formula weight | 69132.74 |
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 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 Cited by PubMed: 33054210DOI: 10.1021/acs.jmedchem.0c01063 PDB entries with the same primary citation |
Experimental method |
Structure validation
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