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TitleHepatitis C virus NS3/4A inhibitors and other drug-like compounds as covalent binders of SARS-CoV-2 main protease.
Journal, issue, pagesSci Rep, Vol. 12, Page 12197-12197, Year 2022
Publish dateAug 30, 2020 (structure data deposition date)
AuthorsAndi, B. / Kumaran, D. / Kreitler, D.F. / Soares, A.S. / Keereetaweep, J. / Jakoncic, J. / Lazo, E.O. / Shi, W. / Fuchs, M.R. / Sweet, R.M. ...Andi, B. / Kumaran, D. / Kreitler, D.F. / Soares, A.S. / Keereetaweep, J. / Jakoncic, J. / Lazo, E.O. / Shi, W. / Fuchs, M.R. / Sweet, R.M. / Shanklin, J. / Adams, P.D. / Schmidt, J.G. / Head, M.S. / McSweeney, S.
External linksSci Rep / PubMed:35842458
MethodsX-ray diffraction
Resolution1.2 - 2.32 Å
Structure data

PDB-7jyc:
Crystal Structure of SARS-CoV-2 Main Protease (3CLpro/Mpro) in Complex with Covalent Inhibitor Narlaprevir
Method: X-RAY DIFFRACTION / Resolution: 1.79 Å

PDB-7k3t:
Crystal Structure of SARS-CoV-2 Main Protease (3CLpro/Mpro) at 1.2 A Resolution and a Possible Capture of Zinc Binding Intermediate
Method: X-RAY DIFFRACTION / Resolution: 1.2 Å

PDB-7k40:
Crystal Structure of SARS-CoV-2 Main Protease (3CLpro/Mpro) in Complex with Covalent Inhibitor Boceprevir at 1.35 A Resolution
Method: X-RAY DIFFRACTION / Resolution: 1.35 Å

PDB-7k6d:
SARS-CoV-2 Main Protease Co-Crystal Structure with Telaprevir Determined from Crystals Grown with 40 nL Acoustically Ejected Mpro Droplets at 1.48 A Resolution (Cryo-protected)
Method: X-RAY DIFFRACTION / Resolution: 1.48 Å

PDB-7k6e:
SARS-CoV-2 Main Protease Co-Crystal Structure with Telaprevir Determined from Crystals Grown with 40 nL Acoustically Ejected Mpro Droplets at 1.63 A Resolution (Direct Vitrification)
Method: X-RAY DIFFRACTION / Resolution: 1.63 Å

PDB-7mng:
Crystal Structure of SARS-CoV-2 Main Protease (3CLpro/Mpro) in Complex with Covalent Inhibitor VBY-825 (Partial Occupancy)
Method: X-RAY DIFFRACTION / Resolution: 1.7 Å

PDB-7mrr:
Crystal Structure of SARS-CoV-2 Main Protease (3CLpro/Mpro) in Complex with Covalent Inhibitor Leupeptin
Method: X-RAY DIFFRACTION / Resolution: 2.32 Å

Chemicals

ChemComp-NNA:
(1R,2S,5S)-3-[N-({1-[(tert-butylsulfonyl)methyl]cyclohexyl}carbamoyl)-3-methyl-L-valyl]-N-{(1S)-1-[(1R)-2-(cyclopropylamino)-1-hydroxy-2-oxoethyl]pentyl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide / medication, antivirus, inhibitor*YM

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

ChemComp-NA:
Unknown entry

ChemComp-HOH:
WATER

ChemComp-ZN:
Unknown entry

ChemComp-U5G:
boceprevir (bound form)

ChemComp-SV6:
(1S,3aR,6aS)-2-[(2S)-2-({(2S)-2-cyclohexyl-2-[(pyrazin-2-ylcarbonyl)amino]acetyl}amino)-3,3-dimethylbutanoyl]-N-[(2R,3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]octahydrocyclopenta[c]pyrrole-1-carboxamide / antivirus, protease inhibitor*YM

ChemComp-ZL7:
(2R,3S)-N-cyclopropyl-3-{[(2R)-3-(cyclopropylmethanesulfonyl)-2-{[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino}propanoyl]amino}-2-hydroxypentanamide (non-preferred name)

Source
  • severe acute respiratory syndrome coronavirus 2
  • synthetic construct (others)
KeywordsVIRAL PROTEIN / HYDROLASE/INHIBITOR / SARS-CoV-2 / Main Protease / 3CLpro/Mpro / Narlaprevir / HYDROLASE-INHIBITOR complex / HYDROLASE / Intermediate / HYDROLASE/HYDROLASE INHIBITOR / Boceprevir / HYDROLASE-HYDROLASE INHIBITOR complex / Telaprevir / Acoustic Drop Ejection / VBY-825 / Inhibitor / Leupeptin

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