7PHZ
Crystal structure of X77 bound to the main protease (3CLpro/Mpro) of SARS-CoV-2 in spacegroup P2(1)2(1)2(1).
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) | Replicase polyprotein 1ab | polymer | 306 | 33825.5 | 2 | UniProt (P0DTD1) Pfam (PF05409) | Severe acute respiratory syndrome coronavirus 2 (2019-nCoV SARS-CoV-2) | pp1ab,ORF1ab polyprotein |
| 2 | C, G (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) | |||
| 3 | D, E, H, I, J (A, B) | 1,2-ETHANEDIOL | non-polymer | 62.1 | 5 | Chemie (EDO) | |||
| 4 | F, N (A, B) | CHLORIDE ION | non-polymer | 35.5 | 2 | Chemie (CL) | |||
| 5 | K (B) | DIMETHYL SULFOXIDE | non-polymer | 78.1 | 1 | Chemie (DMS) | |||
| 6 | L, M (B) | SODIUM ION | non-polymer | 23.0 | 2 | Chemie (NA) | |||
| 7 | O, P (A, B) | water | water | 18.0 | 532 | Chemie (HOH) |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 2 |
| Total formula weight | 67651.1 | |
| Non-Polymers* | Number of molecules | 12 |
| Total formula weight | 1424.5 | |
| All* | Total formula weight | 69075.6 |
