9VKK
Crystal structure of EV71 3C protease in complex with bofutrelvir
Entity
| Entity ID | Chain ID | Description | Type | Chain length | Formula weight | Number of molecules | DB Name (Accession) | Biological source | Descriptive keywords |
| 1 | A (A) | Protease 3C | polymer | 183 | 20089.1 | 1 | UniProt (Q66478) | Human enterovirus 71 (strain BRCR) | Picornain 3C,P3C |
| 2 | B (A) | GLYCEROL | non-polymer | 92.1 | 1 | Chemie (GOL) PubChem (753) | |||
| 3 | C (A) | ~{N}-[(2~{S})-3-cyclohexyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]-1~{H}-indole-2-carboxamide | non-polymer | 452.5 | 1 | BIRD (PRD_002347) Chemie (FHR) | |||
| 4 | D (A) | water | water | 18.0 | 101 | Chemie (HOH) |
Sequence modifications
A: 2 - 182 (UniProt: Q66478)
| PDB | External Database | Details |
|---|---|---|
| Gly 0 | - | expression tag |
| Ser 1 | - | expression tag |
| Phe 89 | Cys 1637 | conflict |
| Met 109 | Ile 1657 | conflict |
| Ala 144 | Pro 1692 | conflict |
| Gly 169 | Ala 1717 | conflict |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 1 |
| Total formula weight | 20089.1 | |
| Non-Polymers* | Number of molecules | 2 |
| Total formula weight | 544.6 | |
| All* | Total formula weight | 20633.7 |
