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: 36808989DOI: 10.1021/acs.jcim.2c01377 PDB entries with the same primary citation |
Experimental method | X-RAY DIFFRACTION (2 Å) |
Structure validation
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