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; PubMed: 24080461; DOI: 10.1016/j.bmcl.2013.08.112

Experimental method

X-RAY DIFFRACTION (1.598 Å)