8DMD

Room temperature X-ray structure of SARS-CoV-2 main protease in complex with compound ZZ4461624291

Summary for 8DMD

Entry DOI	10.2210/pdb8dmd/pdb
Related	8DL9 8DLB
Descriptor	3C-like proteinase, 1-[(3R)-4-[(3-chlorophenyl)methyl]-3-(2-methylpropyl)piperazin-1-yl]ethan-1-one (3 entities in total)
Functional Keywords	viral cysteine protease, homodimer, enzyme-inhibitor complex, hydrolase, hydrolase-inhibitor complex, hydrolase/inhibitor
Biological source	Severe acute respiratory syndrome coronavirus 2
Total number of polymer chains	1
Total formula weight	34134.39
Authors	Kovalevsky, A.,Coates, L.,Kneller, D.W. (deposition date: 2022-07-08, 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 (2 Å)

Structure validation