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TitleDiscovery, Synthesis, And Structure-Based Optimization of a Series of N-(tert-Butyl)-2-(N-arylamido)-2-(pyridin-3-yl) Acetamides (ML188) as Potent Noncovalent Small Molecule Inhibitors of the Severe Acute Respiratory Syndrome Coronavirus (SARS-CoV) 3CL Protease.
Journal, issue, pagesJ. Med. Chem., Vol. 56, Page 534-546, Year 2013
Publish dateDec 13, 2011 (structure data deposition date)
AuthorsJacobs, J. / Grum-Tokars, V. / Zhou, Y. / Turlington, M. / Saldanha, S.A. / Chase, P. / Eggler, A. / Dawson, E.S. / Baez-Santos, Y.M. / Tomar, S. ...Jacobs, J. / Grum-Tokars, V. / Zhou, Y. / Turlington, M. / Saldanha, S.A. / Chase, P. / Eggler, A. / Dawson, E.S. / Baez-Santos, Y.M. / Tomar, S. / Mielech, A.M. / Baker, S.C. / Lindsley, C.W. / Hodder, P. / Mesecar, A. / Stauffer, S.R.
External linksJ. Med. Chem. / PubMed:23231439
MethodsX-ray diffraction
Resolution1.96 Å
Structure data

PDB-3v3m:
Severe Acute Respiratory Syndrome Coronavirus (SARS-CoV) 3CL Protease in Complex with N-[(1R)-2-(tert-butylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-N-(4-tert-butylphenyl)furan-2-carboxamide inhibitor.
Method: X-RAY DIFFRACTION / Resolution: 1.96 Å

Chemicals

ChemComp-0EN:
N-[(1R)-2-(tert-butylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-N-(4-tert-butylphenyl)furan-2-carboxamide

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

ChemComp-HOH:
WATER

Source
  • sars coronavirus
KeywordsHYDROLASE/HYDROLASE INHIBITOR / Chymotrypsin like fold / viral polypeptide protease / HYDROLASE / HYDROLASE-HYDROLASE INHIBITOR complex

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