9AUL

Structure of SARS-CoV-2 Mpro mutant (A173V,T304I)) in complex with Nirmatrelvir (PF-07321332)

Summary for 9AUL

Entry DOI	10.2210/pdb9aul/pdb
Descriptor	3C-like proteinase nsp5, (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 (3 entities in total)
Functional Keywords	protease, sars-cov, viral protein, hydrolase-inhibitor complex, hydrolase/inhibitor
Biological source	Severe acute respiratory syndrome coronavirus 2 (2019-nCoV, SARS-CoV-2)
Total number of polymer chains	1
Total formula weight	34367.19
Authors	Gajiwala, K.S.,Greasley, S.E.,Ferre, R.A.,Liu, W.,Stewart, A.E. (deposition date: 2024-02-29, release date: 2024-08-07)
Primary citation	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. In vitro selection and analysis of SARS-CoV-2 nirmatrelvir resistance mutations contributing to clinical virus resistance surveillance. Sci Adv, 10:eadl4013-eadl4013, 2024 Cited by PubMed: 39047088 DOI: 10.1126/sciadv.adl4013 PDB entries with the same primary citation
Experimental method	X-RAY DIFFRACTION (2.421 Å)

Structure validation