8DL9

Room temperature X-ray structure of SARS-CoV-2 main protease in complex with compound Z199538122

Summary for 8DL9

Entry DOI	10.2210/pdb8dl9/pdb
Descriptor	3C-like proteinase, 1-{4-[(naphthalen-1-yl)methyl]piperazin-1-yl}ethan-1-one (3 entities in total)
Functional Keywords	viral cysteine protease, homodimer, enzyme-inhibitor complex, hydrolase
Biological source	Severe acute respiratory syndrome coronavirus 2 (2019-nCoV, SARS-CoV-2)
Total number of polymer chains	1
Total formula weight	34093.90
Authors	Kovalevsky, A.Y.,Coates, L.,Kneller, D.W. (deposition date: 2022-07-07, release date: 2023-05-17, Last modification date: 2023-10-25)
Primary citation	Joshi, R.P.,Schultz, K.J.,Wilson, J.W.,Kruel, A.,Varikoti, R.A.,Kombala, C.J.,Kneller, D.W.,Galanie, S.,Phillips, G.,Zhang, Q.,Coates, L.,Parvathareddy, J.,Surendranathan, S.,Kong, Y.,Clyde, A.,Ramanathan, A.,Jonsson, C.B.,Brandvold, K.R.,Zhou, M.,Head, M.S.,Kovalevsky, A.,Kumar, N. AI-Accelerated Design of Targeted Covalent Inhibitors for SARS-CoV-2. J.Chem.Inf.Model., 63:1438-1453, 2023 Cited by PubMed: 36808989 DOI: 10.1021/acs.jcim.2c01377 PDB entries with the same primary citation
Experimental method	X-RAY DIFFRACTION (1.9 Å)

Structure validation