7LTJ
Room-temperature X-ray structure of SARS-CoV-2 main protease (3CL Mpro) in complex with a non-covalent inhibitor Mcule-5948770040
Summary for 7LTJ
Entry DOI | 10.2210/pdb7ltj/pdb |
Descriptor | 3C-like proteinase, 6-[4-(3,4-dichlorophenyl)piperazin-1-yl]carbonyl-1~{H}-pyrimidine-2,4-dione (3 entities in total) |
Functional Keywords | cysteine protease, viral protease, sars-cov-2, hydrolase, hydrolase-hydrolase inhibitor complex, hydrolase/hydrolase inhibitor |
Biological source | Severe acute respiratory syndrome coronavirus 2 (2019-nCoV,SARS-CoV-2) |
Total number of polymer chains | 1 |
Total formula weight | 34194.75 |
Authors | Kovalevsky, A.,Kneller, D.W.,Coates, L. (deposition date: 2021-02-19, release date: 2021-03-03, Last modification date: 2023-10-18) |
Primary citation | Clyde, A.,Galanie, S.,Kneller, D.W.,Ma, H.,Babuji, Y.,Blaiszik, B.,Brace, A.,Brettin, T.,Chard, K.,Chard, R.,Coates, L.,Foster, I.,Hauner, D.,Kertesz, V.,Kumar, N.,Lee, H.,Li, Z.,Merzky, A.,Schmidt, J.G.,Tan, L.,Titov, M.,Trifan, A.,Turilli, M.,Van Dam, H.,Chennubhotla, S.C.,Jha, S.,Kovalevsky, A.,Ramanathan, A.,Head, M.S.,Stevens, R. High-Throughput Virtual Screening and Validation of a SARS-CoV-2 Main Protease Noncovalent Inhibitor. J.Chem.Inf.Model., 62:116-128, 2022 Cited by PubMed: 34793155DOI: 10.1021/acs.jcim.1c00851 PDB entries with the same primary citation |
Experimental method | X-RAY DIFFRACTION (1.8 Å) |
Structure validation
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