7L12

CRYSTAL STRUCTURE OF THE SARS-COV-2(2019-NCOV) MAIN PROTEASE IN COMPLEX WITH COMPOUND 14

Summary for 7L12

• Entry DOI: 10.2210/pdb7l12/pdb
• Descriptor: 3C-like proteinase, (5S)-5-{3-[3-(benzyloxy)-5-chlorophenyl]-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: 1
• Total formula weight: 34324.46

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; PubMed: 33786375; DOI: 10.1021/acscentsci.1c00039

Experimental method

X-RAY DIFFRACTION (1.8 Å)