8RJZ
Crystal structure of SARS-CoV-2 main protease (MPro) in complex with the non-covalent inhibitor GUE-3801 (compound 80 in publication)
This is a non-PDB format compatible entry.
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 | nsp5 |
| 2 | C, G (A, B) | (7~{S})-6-[2-[2,4-bis(chloranyl)phenoxy]ethanoyl]-14-fluoranyl-10-(iminomethyl)-9-methyl-7-(phenylmethyl)-2-oxa-6,9,10-triazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-8-one | non-polymer | 587.5 | 2 | Chemie (A1H1I) | |||
| 3 | D, H (A, B) | 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL | non-polymer | 282.3 | 2 | Chemie (B3P) | |||
| 4 | E, F (A) | CHLORIDE ION | non-polymer | 35.5 | 2 | Chemie (CL) | |||
| 5 | I, J (A, B) | water | water | 18.0 | 197 | Chemie (HOH) |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 2 |
| Total formula weight | 67651.1 | |
| Non-Polymers* | Number of molecules | 6 |
| Total formula weight | 1810.5 | |
| All* | Total formula weight | 69461.6 |
