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TitleAcrylamide fragment inhibitors that induce unprecedented conformational distortions in enterovirus 71 3C and SARS-CoV-2 main protease.
Journal, issue, pagesActa Pharm Sin B, Vol. 12, Page 3924-3933, Year 2022
Publish dateFeb 16, 2022 (structure data deposition date)
AuthorsQin, B. / Craven, G.B. / Hou, P. / Chesti, J. / Lu, X. / Child, E.S. / Morgan, R.M.L. / Niu, W. / Zhao, L. / Armstrong, A. ...Qin, B. / Craven, G.B. / Hou, P. / Chesti, J. / Lu, X. / Child, E.S. / Morgan, R.M.L. / Niu, W. / Zhao, L. / Armstrong, A. / Mann, D.J. / Cui, S.
External linksActa Pharm Sin B / PubMed:35702321
MethodsX-ray diffraction
Resolution1.31 - 2.3 Å
Structure data

PDB-7wyl:
Structure of the EV71 3Cpro with 337 inhibitor
Method: X-RAY DIFFRACTION / Resolution: 1.31 Å

PDB-7wym:
Structure of the SARS-COV-2 main protease with 337 inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.05 Å

PDB-7wyo:
Structure of the EV71 3Cpro with 338 inhibitor
Method: X-RAY DIFFRACTION / Resolution: 1.402 Å

PDB-7wyp:
Structure of the SARS-COV-2 main protease with EN102 inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.3 Å

Chemicals

ChemComp-G7L:
N-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]prop-2-enamide

ChemComp-HOH:
WATER

ChemComp-G7F:
N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)prop-2-enamide

ChemComp-G7O:
N-(1,3-benzothiazol-2-ylmethyl)-N-cyclopropyl-prop-2-enamide

Source
  • enterovirus a71
  • severe acute respiratory syndrome coronavirus 2
KeywordsVIRAL PROTEIN / Structure of the EV71 3Cpro with 337 inhibitor / Structure of the SARS-COV-2 main protease with 337 inhibitor / EV71 3Cpro / inhibitor / HYDROLASE-HYDROLASE INHIBITOR complex / Structure of the SARS-COV-2 main protease with EN102 inhibitor

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