8CAE

Crystal structure of SARS-CoV-2 Mpro-H172Y mutant in complex with nirmatrelvir

Summary for 8CAE

Entry DOI	10.2210/pdb8cae/pdb
Descriptor	Non-structural protein 11, (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	mpro mutation, antiviral protein
Biological source	Severe acute respiratory syndrome coronavirus 2
Total number of polymer chains	1
Total formula weight	33975.71
Authors	El Kilani, H.,Hilgenfeld, R. (deposition date: 2023-01-24, release date: 2025-08-06, Last modification date: 2025-09-03)
Primary citation	El Kilani, H.,Sun, X.,Ibrahim, M.F.,Curth, U.,Hilgenfeld, R. 13b-K and Nirmatrelvir Resistance Mutations of SARS-CoV-2 Main Protease: Structural, Biochemical, and Biophysical Characterization of Free Enzymes and Inhibitor Complexes Crystals, 15:-, 2025 Cited by DOI: 10.3390/cryst15090758 PDB entries with the same primary citation
Experimental method	X-RAY DIFFRACTION (2.65 Å)

Structure validation