8DII
Virtual screening for novel SARS-CoV-2 main protease non-covalent and covalent inhibitors
Entity
| Entity ID | Chain ID | Description | Type | Chain length | Formula weight | Number of molecules | DB Name (Accession) | Biological source | Descriptive keywords |
| 1 | A (A) | 3C-like proteinase nsp5 | polymer | 306 | 33825.5 | 1 | UniProt (P0DTD1) Pfam (PF05409) | Severe acute respiratory syndrome coronavirus 2 (2019-nCoV SARS-CoV-2 COVID-19 virus) | 3CL-PRO,3CLp,Main protease,Mpro,Non-structural protein 5,nsp5,SARS coronavirus main proteinase |
| 2 | B (A) | (2S)-N-(isoquinolin-4-yl)-2-methyl-2,3-dihydro-1,4-benzoxazepine-4(5H)-carboxamide | non-polymer | 333.4 | 1 | Chemie (U2I) | |||
| 3 | C (A) | water | water | 18.0 | 12 | Chemie (HOH) |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 1 |
| Total formula weight | 33825.5 | |
| Non-Polymers* | Number of molecules | 1 |
| Total formula weight | 333.4 | |
| All* | Total formula weight | 34158.9 |
