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Structure paper

TitleDiscovery 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.
Journal, issue, pagesBioorg. Med. Chem. Lett., Vol. 23, Page 6172-6177, Year 2013
Publish dateAug 23, 2013 (structure data deposition date)
AuthorsTurlington, M. / Chun, A. / Tomar, S. / Eggler, A. / Grum-Tokars, V. / Jacobs, J. / Daniels, J.S. / Dawson, E. / Saldanha, A. / Chase, P. ...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.
External linksBioorg. Med. Chem. Lett. / PubMed:24080461
MethodsX-ray diffraction
Resolution1.598 Å
Structure data

PDB-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
Method: X-RAY DIFFRACTION / Resolution: 1.598 Å

Chemicals

ChemComp-23H:
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

ChemComp-DMS:
DIMETHYL SULFOXIDE / DMSO, precipitant*YM

ChemComp-HOH:
WATER

Source
  • sars coronavirus
KeywordsHYDROLASE/HYDROLASE INHIBITOR / chymotrypsin-like / protease / HYDROLASE-HYDROLASE INHIBITOR complex

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