4MDS
Discovery of N-(benzo[1,2,3]triazol-1-yl)-N-(benzyl)acetamido)phenyl) carboxamides as severe acute respiratory syndrome coronavirus (SARS-CoV) 3CLpro inhibitors: identification of ML300 and non-covalent nanomolar inhibitors with an induced-fit binding
Summary for 4MDS
Entry DOI | 10.2210/pdb4mds/pdb |
Descriptor | 3C-like proteinase, N-[4-(acetylamino)phenyl]-2-(1H-benzotriazol-1-yl)-N-[(1R)-2-[(2-methylbutan-2-yl)amino]-1-(1-methyl-1H-pyrrol-2-yl)-2-oxoethyl]acetamide, DIMETHYL SULFOXIDE, ... (4 entities in total) |
Functional Keywords | chymotrypsin-like, protease, hydrolase-hydrolase inhibitor complex, hydrolase/hydrolase inhibitor |
Biological source | SARS coronavirus (SARS-CoV) |
Cellular location | Non-structural protein 3: Host membrane; Multi-pass membrane protein (Potential). Non-structural protein 4: Host membrane; Multi-pass membrane protein (Potential). Non-structural protein 6: Host membrane; Multi-pass membrane protein (Potential). Non-structural protein 7: Host cytoplasm, host perinuclear region (By similarity). Non-structural protein 8: Host cytoplasm, host perinuclear region (By similarity). Non-structural protein 9: Host cytoplasm, host perinuclear region (By similarity). Non-structural protein 10: Host cytoplasm, host perinuclear region (By similarity): P0C6U8 |
Total number of polymer chains | 1 |
Total formula weight | 34144.06 |
Authors | Mesecar, A.D.,Grum-Tokars, V. (deposition date: 2013-08-23, release date: 2013-10-02, Last modification date: 2024-02-28) |
Primary citation | Turlington, M.,Chun, A.,Tomar, S.,Eggler, A.,Grum-Tokars, V.,Jacobs, J.,Daniels, J.S.,Dawson, E.,Saldanha, A.,Chase, P.,Baez-Santos, Y.M.,Lindsley, C.W.,Hodder, P.,Mesecar, A.D.,Stauffer, S.R. Discovery of N-(benzo[1,2,3]triazol-1-yl)-N-(benzyl)acetamido)phenyl) carboxamides as severe acute respiratory syndrome coronavirus (SARS-CoV) 3CLpro inhibitors: Identification of ML300 and noncovalent nanomolar inhibitors with an induced-fit binding. Bioorg.Med.Chem.Lett., 23:6172-6177, 2013 Cited by PubMed: 24080461DOI: 10.1016/j.bmcl.2013.08.112 PDB entries with the same primary citation |
Experimental method | X-RAY DIFFRACTION (1.598 Å) |
Structure validation
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