8UPS
Structure of SARS-Cov2 3CLPro in complex with Compound 5
Summary for 8UPS
Entry DOI | 10.2210/pdb8ups/pdb |
Descriptor | 3C-like proteinase nsp5, (1R,2S,5S)-N-{(2S,3R)-4-amino-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, PHOSPHATE ION, ... (4 entities in total) |
Functional Keywords | 3cl pro, mpro, inhibitor, viral protein, hydrolase-inhibitor complex, hydrolase/inhibitor |
Biological source | Severe acute respiratory syndrome coronavirus 2 |
Total number of polymer chains | 1 |
Total formula weight | 34471.21 |
Authors | Wu, Y.,Qiang, D.,Zhuang, N.,Krishnamurthy, H.,Klein, D.J. (deposition date: 2023-10-23, release date: 2024-03-06, Last modification date: 2024-03-27) |
Primary citation | Shurtleff, V.W.,Layton, M.E.,Parish, C.A.,Perkins, J.J.,Schreier, J.D.,Wang, Y.,Adam, G.C.,Alvarez, N.,Bahmanjah, S.,Bahnck-Teets, C.M.,Boyce, C.W.,Burlein, C.,Cabalu, T.D.,Campbell, B.T.,Carroll, S.S.,Chang, W.,de Lera Ruiz, M.,Dolgov, E.,Fay, J.F.,Fox, N.G.,Goh, S.L.,Hartingh, T.J.,Hurzy, D.M.,Kelly 3rd, M.J.,Klein, D.J.,Klingler, F.M.,Krishnamurthy, H.,Kudalkar, S.,Mayhood, T.W.,McKenna, P.M.,Murray, E.M.,Nahas, D.,Nawrat, C.C.,Park, S.,Qian, D.,Roecker, A.J.,Sharma, V.,Shipe, W.D.,Su, J.,Taggart, R.V.,Truong, Q.,Wu, Y.,Zhou, X.,Zhuang, N.,Perlin, D.S.,Olsen, D.B.,Howe, J.A.,McCauley, J.A. Invention of MK-7845, a SARS-CoV-2 3CL Protease Inhibitor Employing a Novel Difluorinated Glutamine Mimic. J.Med.Chem., 67:3935-3958, 2024 Cited by PubMed: 38365209DOI: 10.1021/acs.jmedchem.3c02248 PDB entries with the same primary citation |
Experimental method | X-RAY DIFFRACTION (2.44 Å) |
Structure validation
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