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 | Replicase polyprotein 1ab | polymer | 306 | 33825.5 | 2 | UniProt (P0DTD1) Pfam (PF05409) In PDB | Severe acute respiratory syndrome coronavirus 2 (2019-nCoV SARS-CoV-2) | pp1ab,ORF1ab polyprotein |
2 | 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 | A, B | 1,2-ETHANEDIOL | non-polymer | 62.1 | 5 | Chemie (EDO) | |||
4 | A, B | CHLORIDE ION | non-polymer | 35.5 | 2 | Chemie (CL) | |||
5 | B | DIMETHYL SULFOXIDE | non-polymer | 78.1 | 1 | Chemie (DMS) | |||
6 | B | SODIUM ION | non-polymer | 23.0 | 2 | Chemie (NA) | |||
7 | 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 |