9CJP
X-ray crystal structure of SARS-CoV-2 main protease quadruple mutants 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 | 306 | 33825.6 | 2 | UniProt (P0DTD1) | Severe acute respiratory syndrome coronavirus 2 | 3CL-PRO,3CLp,Main protease,Mpro,Non-structural protein 5,nsp5,SARS coronavirus main proteinase |
| 2 | C, F (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 | D, G (A, B) | 1,2-ETHANEDIOL | non-polymer | 62.1 | 2 | Chemie (EDO) | |||
| 4 | E, H, I (A, B) | BROMIDE ION | non-polymer | 79.9 | 3 | Chemie (BR) | |||
| 5 | J (B) | SULFATE ION | non-polymer | 96.1 | 1 | Chemie (SO4) | |||
| 6 | K, L (A, B) | water | water | 18.0 | 93 | Chemie (HOH) |
Sequence modifications
A, B: 1 - 306 (UniProt: P0DTD1)
| PDB | External Database | Details |
|---|---|---|
| Ile 21 | Thr 3284 | engineered mutation |
| Phe 50 | Leu 3313 | engineered mutation |
| Ala 144 | Ser 3407 | engineered mutation |
| Val 166 | Glu 3429 | engineered mutation |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 2 |
| Total formula weight | 67651.3 | |
| Non-Polymers* | Number of molecules | 8 |
| Total formula weight | 1463.0 | |
| All* | Total formula weight | 69114.3 |
