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TitleLead compounds for the development of SARS-CoV-2 3CL protease inhibitors.
Journal, issue, pagesNat Commun, Vol. 12, Page 2016-2016, Year 2021
Publish dateAug 16, 2020 (structure data deposition date)
AuthorsIketani, S. / Forouhar, F. / Liu, H. / Hong, S.J. / Lin, F.Y. / Nair, M.S. / Zask, A. / Huang, Y. / Xing, L. / Stockwell, B.R. ...Iketani, S. / Forouhar, F. / Liu, H. / Hong, S.J. / Lin, F.Y. / Nair, M.S. / Zask, A. / Huang, Y. / Xing, L. / Stockwell, B.R. / Chavez, A. / Ho, D.D.
External linksNat Commun / PubMed:33795671
MethodsX-ray diffraction
Resolution1.73 - 1.94 Å
Structure data

PDB-7jst:
Crystal structure of SARS-CoV-2 3CL in apo form
Method: X-RAY DIFFRACTION / Resolution: 1.85 Å

PDB-7jsu:
Crystal structure of SARS-CoV-2 3CL protease in complex with GC376
Method: X-RAY DIFFRACTION / Resolution: 1.83 Å

PDB-7jt0:
Crystal structure of SARS-CoV-2 3CL protease in complex with MAC5576
Method: X-RAY DIFFRACTION / Resolution: 1.73 Å

PDB-7jt7:
Crystal structure of SARS-CoV-2 3CL protease in complex with compound 4
Method: X-RAY DIFFRACTION / Resolution: 1.94 Å

PDB-7jw8:
Crystal structure of SARS-CoV-2 3CL protease in complex with compound 4 in space group P1
Method: X-RAY DIFFRACTION / Resolution: 1.84 Å

Chemicals

ChemComp-PO4:
PHOSPHATE ION

ChemComp-HOH:
WATER

ChemComp-UED:
N~2~-[(benzyloxy)carbonyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide

ChemComp-LW1:
thiophene-2-carbaldehyde

ChemComp-TG3:
ethyl (4R)-4-[[(2S)-4-methyl-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-5-[(3S)-2-oxidanylidenepyrrolidin-3-yl]pentanoate

ChemComp-BTB:
2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL / pH buffer*YM

Source
  • severe acute respiratory syndrome coronavirus 2
KeywordsVIRAL PROTEIN / HYDROLASE / 3CL Main Protease / HYDROLASE/INHIBITOR / SARS-CoV-2 3CL protease / HYDROLASE-INHIBITOR complex

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