6XHO

Covalent complex of SARS-CoV main protease with ethyl (4R)-4-({N-[(4-methoxy-1H-indol-2-yl)carbonyl]-L-leucyl}amino)-5-[(3S)-2-oxopyrrolidin-3-yl]pentanoate

Summary for 6XHO

Entry DOI	10.2210/pdb6xho/pdb
Descriptor	3C-like proteinase, 1,2-ETHANEDIOL, ethyl (2E,4S)-4-{[N-(4-methoxy-1H-indole-2-carbonyl)-L-leucyl]amino}-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate, ... (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	68954.64
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: 33054210 DOI: 10.1021/acs.jmedchem.0c01063 PDB entries with the same primary citation
Experimental method	X-RAY DIFFRACTION (1.446 Å)

Structure validation