7TIU

Crystal structure of SARS-CoV-2 3CL in complex with inhibitor EB46

Summary for 7TIU

• Entry DOI: 10.2210/pdb7tiu/pdb
• Descriptor: 3C-like proteinase nsp5, (1S,2S)-2-[(N-{[(3-chlorophenyl)methoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, PHOSPHATE ION, ... (5 entities in total)
• Functional Keywords: viral protein, viral protein-inhibitor complex, viral protein/inhibitor
• Biological source: Severe acute respiratory syndrome coronavirus 2 (2019-nCoV, SARS-CoV-2)
• Total number of polymer chains: 1
• Total formula weight: 34464.82

Authors

Forouhar, F.,Liu, H.,Iketani, S.,Zack, A.,Khanizeman, N.,Bednarova, E.,Fowler, B.,Hong, S.J.,Mohri, H.,Nair, M.S.,Huang, Y.,Tay, N.E.S.,Lee, S.,Karan, C.,Resnick, S.J.,Quinn, C.,Li, W.,Shion, H.,Jurtschenko, C.,Lauber, M.A.,McDonald, T.,Stokes, M.E.,Hurst, B.,Rovis, T.,Chavez, A.,Ho, D.D.,Stockwell, B.R. (deposition date: 2022-01-14, release date: 2022-05-04, Last modification date: 2023-10-18)

• Primary citation: Liu, H.,Iketani, S.,Zask, A.,Khanizeman, N.,Bednarova, E.,Forouhar, F.,Fowler, B.,Hong, S.J.,Mohri, H.,Nair, M.S.,Huang, Y.,Tay, N.E.S.,Lee, S.,Karan, C.,Resnick, S.J.,Quinn, C.,Li, W.,Shion, H.,Xia, X.,Daniels, J.D.,Bartolo-Cruz, M.,Farina, M.,Rajbhandari, P.,Jurtschenko, C.,Lauber, M.A.,McDonald, T.,Stokes, M.E.,Hurst, B.L.,Rovis, T.,Chavez, A.,Ho, D.D.,Stockwell, B.R.; Development of optimized drug-like small molecule inhibitors of the SARS-CoV-2 3CL protease for treatment of COVID-19.; Nat Commun, 13:1891-1891, 2022; PubMed: 35393402; DOI: 10.1038/s41467-022-29413-2

Experimental method

X-RAY DIFFRACTION (1.65 Å)