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: 34793155 DOI: 10.1021/acs.jcim.1c00851 PDB entries with the same primary citation
Experimental method	X-RAY DIFFRACTION (1.8 Å)

Structure validation