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Structure paper

TitleStructure and inhibition of SARS-CoV-1 and SARS-CoV-2 main proteases by oral antiviral compound AG7404.
Journal, issue, pagesAntiviral Res., Vol. 208, Page 105458-105458, Year 2022
Publish dateJul 7, 2021 (structure data deposition date)
AuthorsFabrega-Ferrer, M. / Herrera-Morande, A. / Muriel-Goni, S. / Perez-Saavedra, J. / Bueno, P. / Castro, V. / Garaigorta, U. / Gastaminza, P. / Coll, M.
External linksAntiviral Res. / PubMed:36336176
MethodsX-ray diffraction
Resolution2.256 - 2.53 Å
Structure data

PDB-7p35:
Structure of the SARS-CoV-2 3CL protease in complex with rupintrivir
Method: X-RAY DIFFRACTION / Resolution: 2.256 Å

PDB-7zqv:
Structure of the SARS-CoV-2 main protease in complex with AG7404
Method: X-RAY DIFFRACTION / Resolution: 2.26 Å

PDB-7zqw:
Structure of the SARS-CoV-1 main protease in complex with AG7404
Method: X-RAY DIFFRACTION / Resolution: 2.53 Å

Chemicals

ChemComp-AG7:
4-{2-(4-FLUORO-BENZYL)-6-METHYL-5-[(5-METHYL-ISOXAZOLE-3-CARBONYL)-AMINO]-4-OXO-HEPTANOYLAMINO}-5-(2-OXO-PYRROLIDIN-3-YL)-PENTANOIC ACID ETHYL ESTER / antivirus, protease inhibitor*YM

ChemComp-HOH:
WATER

ChemComp-XNV:
ethyl (4R)-4-({(2S)-2-[3-{[(5-methyl-1,2-oxazol-3-yl)carbonyl]amino}-2-oxopyridin-1(2H)-yl]pent-4-ynoyl}amino)-5-[(3S)-2-oxopyrrolidin-3-yl]pentanoate

Source
  • severe acute respiratory syndrome coronavirus 2
  • severe acute respiratory syndrome coronavirus
KeywordsVIRAL PROTEIN / Protease / Inhibitor / SARS-CoV-2 / SARS-CoV-1

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