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TitlePeptidyl nitroalkene inhibitors of main protease rationalized by computational and crystallographic investigations as antivirals against SARS-CoV-2.
Journal, issue, pagesCommun Chem, Vol. 7, Page 15-15, Year 2024
Publish dateOct 26, 2022 (structure data deposition date)
AuthorsMedrano, F.J. / de la Hoz-Rodriguez, S. / Marti, S. / Arafet, K. / Schirmeister, T. / Hammerschmidt, S.J. / Muller, C. / Gonzalez-Martinez, A. / Santillana, E. / Ziebuhr, J. ...Medrano, F.J. / de la Hoz-Rodriguez, S. / Marti, S. / Arafet, K. / Schirmeister, T. / Hammerschmidt, S.J. / Muller, C. / Gonzalez-Martinez, A. / Santillana, E. / Ziebuhr, J. / Romero, A. / Zimmer, C. / Weldert, A. / Zimmermann, R. / Lodola, A. / Swiderek, K. / Moliner, V. / Gonzalez, F.V.
External linksCommun Chem / PubMed:38238420
MethodsX-ray diffraction
Resolution1.621 - 1.99 Å
Structure data

PDB-8bfo:
Structure of the apo form of Mpro from SARS-CoV-2
Method: X-RAY DIFFRACTION / Resolution: 1.99 Å

PDB-8bfq:
Structure of the apo form of Mpro from SARS-CoV-2
Method: X-RAY DIFFRACTION / Resolution: 1.863 Å

PDB-8bga:
Structure of Mpro in complex with FGA146
Method: X-RAY DIFFRACTION / Resolution: 1.982 Å

PDB-8bgd:
Structure of Mpro from SARS-CoV-2 in complex with FGA147
Method: X-RAY DIFFRACTION / Resolution: 1.621 Å

Chemicals

ChemComp-HOH:
WATER

ChemComp-QQL:
4-methoxy-~{N}-[(2~{S})-4-methyl-1-[[(2~{S})-4-nitro-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]-1~{H}-indole-2-carboxamide

ChemComp-QH0:
(phenylmethyl) N-[(2S)-4-methyl-1-[[(2S)-4-nitro-1-[(3R)-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]carbamate

Source
  • severe acute respiratory syndrome coronavirus 2
KeywordsVIRAL PROTEIN / Mpro / SARS-CoV-2 / FGA146 / FGA147

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