8DOY
Crystal structure of SARS-CoV-2 main protease in complex with an inhibitor TKB-198
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 | 302 | 33350.0 | 2 | UniProt (P0DTD1) Pfam (PF05409) | Severe acute respiratory syndrome coronavirus 2 | 3CL-PRO,3CLp,Main protease,Mpro,Non-structural protein 5,nsp5,SARS coronavirus main proteinase |
| 2 | C (A) | PENTAETHYLENE GLYCOL | non-polymer | 238.3 | 1 | Chemie (1PE) | |||
| 3 | D (A) | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID | non-polymer | 195.2 | 1 | Chemie (MES) | |||
| 4 | E, H (A, B) | DIMETHYL SULFOXIDE | non-polymer | 78.1 | 2 | Chemie (DMS) | |||
| 5 | F (A) | 2-(2-METHOXYETHOXY)ETHANOL | non-polymer | 120.1 | 1 | Chemie (PG0) | |||
| 6 | G, I (A, B) | 7-fluoro-N-[(2S)-1-({(1S,2S)-1-(4-fluoro-1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide | non-polymer | 613.7 | 2 | Chemie (T1X) | |||
| 7 | J, K (A, B) | water | water | 18.0 | 142 | Chemie (HOH) |
Sequence modifications
A, B: 1 - 301 (UniProt: P0DTD1)
| PDB | External Database | Details |
|---|---|---|
| Gly 0 | - | expression tag |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 2 |
| Total formula weight | 66700.0 | |
| Non-Polymers* | Number of molecules | 7 |
| Total formula weight | 1937.3 | |
| All* | Total formula weight | 68637.3 |
