7L13
CRYSTAL STRUCTURE OF THE SARS-COV-2(2019-NCOV) MAIN PROTEASE IN COMPLEX WITH COMPOUND 21
Summary for 7L13
Entry DOI | 10.2210/pdb7l13/pdb |
Descriptor | 3C-like proteinase, (5S)-5-(3-{3-chloro-5-[(2-chlorophenyl)methoxy]phenyl}-2-oxo[2H-[1,3'-bipyridine]]-5-yl)pyrimidine-2,4(3H,5H)-dione (3 entities in total) |
Functional Keywords | novel coronavirus, antiviral, drug design, viral protein, hydrolase |
Biological source | Severe acute respiratory syndrome coronavirus 2 (2019-nCoV, SARS-CoV-2 ) |
Total number of polymer chains | 2 |
Total formula weight | 68184.46 |
Authors | Deshmukh, M.G.,Ippolito, J.A.,Zhang, C.H.,Jorgensen, W.L.,Anderson, K.S. (deposition date: 2020-12-14, release date: 2021-03-03, Last modification date: 2023-10-18) |
Primary citation | Zhang, C.H.,Stone, E.A.,Deshmukh, M.,Ippolito, J.A.,Ghahremanpour, M.M.,Tirado-Rives, J.,Spasov, K.A.,Zhang, S.,Takeo, Y.,Kudalkar, S.N.,Liang, Z.,Isaacs, F.,Lindenbach, B.,Miller, S.J.,Anderson, K.S.,Jorgensen, W.L. Potent Noncovalent Inhibitors of the Main Protease of SARS-CoV-2 from Molecular Sculpting of the Drug Perampanel Guided by Free Energy Perturbation Calculations. Acs Cent.Sci., 7:467-475, 2021 Cited by PubMed: 33786375DOI: 10.1021/acscentsci.1c00039 PDB entries with the same primary citation |
Experimental method | X-RAY DIFFRACTION (2.17 Å) |
Structure validation
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