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TitleAI-Accelerated Design of Targeted Covalent Inhibitors for SARS-CoV-2.
Journal, issue, pagesJ. Chem. Inf. Model., Vol. 63, Page 1438-1453, Year 2023
Publish dateJul 7, 2022 (structure data deposition date)
AuthorsJoshi, 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. ...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.
External linksJ. Chem. Inf. Model. / PubMed:36808989
MethodsX-ray diffraction
Resolution1.9 - 2 Å
Structure data

PDB-8dl9:
Room temperature X-ray structure of SARS-CoV-2 main protease in complex with compound Z199538122
Method: X-RAY DIFFRACTION / Resolution: 1.9 Å

PDB-8dlb:
Room temperature X-ray structure of SARS-CoV-2 main protease in complex with compound Z2799209083
Method: X-RAY DIFFRACTION / Resolution: 1.9 Å

PDB-8dmd:
Room temperature X-ray structure of SARS-CoV-2 main protease in complex with compound ZZ4461624291
Method: X-RAY DIFFRACTION / Resolution: 2 Å

Chemicals

ChemComp-T4V:
1-{4-[(naphthalen-1-yl)methyl]piperazin-1-yl}ethan-1-one

ChemComp-HOH:
WATER

ChemComp-SRU:
1-[(5S)-5-(3,4-dimethoxyphenyl)-3-phenyl-4,5-dihydro-1H-pyrazol-1-yl]ethan-1-one

ChemComp-SVL:
1-[(3R)-4-[(3-chlorophenyl)methyl]-3-(2-methylpropyl)piperazin-1-yl]ethan-1-one

Source
  • severe acute respiratory syndrome coronavirus 2
KeywordsHYDROLASE / viral cysteine protease / homodimer / enzyme-inhibitor complex / HYDROLASE/INHIBITOR / HYDROLASE-INHIBITOR complex

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