7UJU
Room-temperature X-ray structure of monomeric SARS-CoV-2 main protease catalytic domain (MPro1-196) in complex with nirmatrelvir
Entity
| Entity ID | Chain ID | Description | Type | Chain length | Formula weight | Number of molecules | DB Name (Accession) | Biological source | Descriptive keywords |
| 1 | A, B (A, B) | 3C-like proteinase nsp5 | polymer | 197 | 21646.7 | 2 | UniProt (P0DTC1) Pfam (PF05409) UniProt (by SIFTS) (P0DTD1) | Severe acute respiratory syndrome coronavirus 2 | 3CL-PRO,3CLp,Main protease,Mpro,Non-structural protein 5,nsp5,SARS coronavirus main proteinase |
| 2 | C, D (A, B) | (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 | non-polymer | 501.5 | 2 | Chemie (4WI) | |||
| 3 | E, F (A, B) | water | water | 18.0 | 194 | Chemie (HOH) |
Sequence modifications
A, B: 1 - 196 (UniProt: P0DTC1)
| PDB | External Database | Details |
|---|---|---|
| Gly 0 | - | expression tag |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 2 |
| Total formula weight | 43293.5 | |
| Non-Polymers* | Number of molecules | 2 |
| Total formula weight | 1003.1 | |
| All* | Total formula weight | 44296.6 |
