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TitleIn vitro selection and analysis of SARS-CoV-2 nirmatrelvir resistance mutations contributing to clinical virus resistance surveillance.
Journal, issue, pagesSci Adv, Vol. 10, Page eadl4013-eadl4013, Year 2024
Publish dateFeb 29, 2024 (structure data deposition date)
AuthorsZhu, Y. / Yurgelonis, I. / Noell, S. / Yang, Q. / Guan, S. / Li, Z. / Hao, L. / Rothan, H. / Rai, D.K. / McMonagle, P. ...Zhu, Y. / Yurgelonis, I. / Noell, S. / Yang, Q. / Guan, S. / Li, Z. / Hao, L. / Rothan, H. / Rai, D.K. / McMonagle, P. / Baniecki, M.L. / Greasley, S.E. / Plotnikova, O. / Lee, J. / Nicki, J.A. / Ferre, R. / Byrnes, L.J. / Liu, W. / Craig, T.K. / Steppan, C.M. / Liberator, P. / Soares, H.D. / Allerton, C.M.N. / Anderson, A.S. / Cardin, R.D.
External linksSci Adv / PubMed:39047088
MethodsX-ray diffraction
Resolution1.486 - 2.423 Å
Structure data

PDB-9auj:
Structure of SARS-CoV-2 Mpro mutant (S144A) in complex with Nirmatrelvir (PF-07321332)
Method: X-RAY DIFFRACTION / Resolution: 1.486 Å

PDB-9auk:
Structure of SARS-CoV-2 Mpro mutant (A173V) in complex with Nirmatrelvir (PF-07321332)
Method: X-RAY DIFFRACTION / Resolution: 1.88 Å

PDB-9aul:
Structure of SARS-CoV-2 Mpro mutant (A173V,T304I)) in complex with Nirmatrelvir (PF-07321332)
Method: X-RAY DIFFRACTION / Resolution: 2.421 Å

PDB-9aum:
Structure of SARS-CoV-2 Mpro mutant (T21I,S144A,T304I) in complex with Nirmatrelvir (PF-07321332)
Method: X-RAY DIFFRACTION / Resolution: 1.539 Å

PDB-9aun:
Structure of SARS-CoV-2 Mpro mutant (T21I,T304I)
Method: X-RAY DIFFRACTION / Resolution: 2.29 Å

PDB-9auo:
Structure of SARS-CoV-2 Mpro mutant (L50F,T304I)
Method: X-RAY DIFFRACTION / Resolution: 2.423 Å

Chemicals

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

ChemComp-HOH:
WATER

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

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