8E5C
Crystal Structure of SARS CoV-2 Mpro mutant L50F with Nirmatrelvir captured in two conformational states
Entity
| Entity ID | Chain ID | Description | Type | Chain length | Formula weight | Number of molecules | DB Name (Accession) | Biological source | Descriptive keywords |
| 1 | A | 3C-like proteinase nsp5 | polymer | 306 | 33859.6 | 1 | UniProt (P0DTD1) Pfam (PF05409) In PDB | Severe acute respiratory syndrome coronavirus 2 | 3CL-PRO,3CLp,Main protease,Mpro,Non-structural protein 5,nsp5,SARS coronavirus main proteinase |
| 2 | A | DIMETHYL SULFOXIDE | non-polymer | 78.1 | 1 | Chemie (DMS) | |||
| 3 | A | (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 | 1 | Chemie (4WI) | |||
| 4 | A | SODIUM ION | non-polymer | 23.0 | 6 | Chemie (NA) | |||
| 5 | A | CHLORIDE ION | non-polymer | 35.5 | 4 | Chemie (CL) | |||
| 6 | water | water | 18.0 | 313 | Chemie (HOH) |
Sequence modifications
A: 1 - 306 (UniProt: P0DTD1)
| PDB | External Database | Details |
|---|---|---|
| Phe 50 | Leu 3313 | engineered mutation |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 1 |
| Total formula weight | 33859.6 | |
| Non-Polymers* | Number of molecules | 12 |
| Total formula weight | 859.4 | |
| All* | Total formula weight | 34719.0 |
