8P58
Crystal structure of the main protease (3CLpro/Mpro) of SARS-CoV-2 obtained in presence of 500 micromolar X77 enantiomer R.
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 | 33825.5 | 2 | UniProt (P0DTD1) Pfam (PF05409) | Severe acute respiratory syndrome coronavirus 2 | 3CL-PRO,3CLp,Main protease,Mpro,Non-structural protein 5,nsp5,SARS coronavirus main proteinase |
| 2 | C, D, E, F, I... (A, B) | 1,2-ETHANEDIOL | non-polymer | 62.1 | 7 | Chemie (EDO) | |||
| 3 | G, O (A, B) | CHLORIDE ION | non-polymer | 35.5 | 2 | Chemie (CL) | |||
| 4 | H, P (A, B) | N-(4-tert-butylphenyl)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-1H-imidazole-4-carboxamide | non-polymer | 459.6 | 2 | Chemie (X77) | |||
| 5 | J (B) | DIMETHYL SULFOXIDE | non-polymer | 78.1 | 1 | Chemie (DMS) | |||
| 6 | M, N (B) | SODIUM ION | non-polymer | 23.0 | 2 | Chemie (NA) | |||
| 7 | Q, R (A, B) | water | water | 18.0 | 662 | Chemie (HOH) |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 2 |
| Total formula weight | 67651.1 | |
| Non-Polymers* | Number of molecules | 14 |
| Total formula weight | 1548.7 | |
| All* | Total formula weight | 69199.8 |
