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TitleStrategy to overcome a nirmatrelvir resistance mechanism in the SARS-CoV-2 nsp5 protease.
Journal, issue, pagesSci Adv, Vol. 11, Page eadv8875-eadv8875, Year 2025
Publish dateNov 19, 2024 (structure data deposition date)
AuthorsNeilsen, G. / Lan, S. / Slack, R.L. / Lorson, Z.C. / Emanuelli Castaner, A. / Lee, R. / Edwards, K.G. / Zhang, H. / Lee, J. / Cantara, W.A. ...Neilsen, G. / Lan, S. / Slack, R.L. / Lorson, Z.C. / Emanuelli Castaner, A. / Lee, R. / Edwards, K.G. / Zhang, H. / Lee, J. / Cantara, W.A. / Cilento, M.E. / De, R. / Amblard, F. / Tedbury, P.R. / Kirby, K.A. / Schinazi, R.F. / Sarafianos, S.G.
External linksSci Adv / PubMed:40479048
MethodsX-ray diffraction
Resolution2.39 - 2.76 Å
Structure data

PDB-9eei:
Crystal structure of the SARS-CoV-2 Omicron nsp5 main protease (Mpro) E166V mutant in complex with inhibitor GC376
Method: X-RAY DIFFRACTION / Resolution: 2.76 Å

PDB-9eet:
Crystal structure of the SARS-CoV-2 nsp5 main protease (Mpro) E166V mutant in complex with inhibitor GC376
Method: X-RAY DIFFRACTION / Resolution: 2.39 Å

PDB-9eev:
Crystal structure of the SARS-CoV-2 Omicron nsp5 main protease (Mpro) E166V mutant in complex with inhibitor Nirmatrelvir (PF-07321332)
Method: X-RAY DIFFRACTION / Resolution: 2.4 Å

Chemicals

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

ChemComp-HOH:
WATER

ChemComp-4WI:
(1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide / medication, antivirus, protease inhibitor*YM

Source
  • severe acute respiratory syndrome coronavirus 2
KeywordsHYDROLASE/INHIBITOR / viral protein / NSP5 / SARS-COV-2 / GC376 / drug resistance / HYDROLASE-INHIBITOR complex / MPRO / 3CLPRO / NIR / nirmatrelvir

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