8H6N
Crystal structure of SARS-CoV-2 main protease (Mpro) Mutant (T21I) in complex with protease inhibitor Nirmatrelvir
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 | 33837.6 | 1 | UniProt (P0DTC1) Pfam (PF05409) UniProt (by SIFTS) (P0DTD1) In PDB | Severe acute respiratory syndrome coronavirus 2 (2019-nCoV SARS-CoV-2) | 3CL-PRO,3CLp,Main protease,Mpro,Non-structural protein 5,nsp5,SARS coronavirus main proteinase |
| 2 | 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) | |||
| 3 | A | 2-(diethylamino)-N-(2,6-dimethylphenyl)ethanamide | non-polymer | 234.3 | 1 | Chemie (LQZ) | |||
| 4 | water | water | 18.0 | 234 | Chemie (HOH) |
Sequence modifications
A: 1 - 306 (UniProt: P0DTC1)
| PDB | External Database | Details |
|---|---|---|
| Ile 21 | Thr 3284 | engineered mutation |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 1 |
| Total formula weight | 33837.6 | |
| Non-Polymers* | Number of molecules | 2 |
| Total formula weight | 735.9 | |
| All* | Total formula weight | 34573.5 |
