8HEF
The Crystal structure of deuterated S-217622 (Ensitrelvir) bound to the main protease (3CLpro/Mpro) of SARS-CoV-2
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 | polymer | 301 | 33293.0 | 2 | UniProt (P0DTD1) Pfam (PF05409) | 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 | C, E (A, B) | 6-[(6-chloranyl-2-methyl-indazol-5-yl)amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazine-2,4-dione | non-polymer | 531.9 | 2 | Chemie (7YY) | |||
| 3 | D (A) | GLYCEROL | non-polymer | 92.1 | 1 | Chemie (GOL) | |||
| 4 | F, G (A, B) | water | water | 18.0 | 521 | Chemie (HOH) |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 2 |
| Total formula weight | 66585.9 | |
| Non-Polymers* | Number of molecules | 3 |
| Total formula weight | 1155.9 | |
| All* | Total formula weight | 67741.8 |
