3SJI
crystal structure of CVA16 3C in complex with Rupintrivir (AG7088)
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 protease | polymer | 190 | 21090.2 | 1 | UniProt (C8CIL7) | Human coxsackievirus A16 | |
| 2 | B (A) | 4-{2-(4-FLUORO-BENZYL)-6-METHYL-5-[(5-METHYL-ISOXAZOLE-3-CARBONYL)-AMINO]-4-OXO-HEPTANOYLAMINO}-5-(2-OXO-PYRROLIDIN-3-YL)-PENTANOIC ACID ETHYL ESTER | non-polymer | 600.7 | 1 | Chemie (AG7) | |||
| 3 | C (A) | SODIUM ION | non-polymer | 23.0 | 1 | Chemie (NA) | |||
| 4 | D (A) | water | water | 18.0 | 179 | Chemie (HOH) |
Sequence modifications
A: 1 - 183 (UniProt: C8CIL7)
| PDB | External Database | Details |
|---|---|---|
| Met 0 | - | initiating methionine |
| His 184 | - | expression tag |
| His 185 | - | expression tag |
| His 186 | - | expression tag |
| His 187 | - | expression tag |
| His 188 | - | expression tag |
| His 189 | - | expression tag |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 1 |
| Total formula weight | 21090.2 | |
| Non-Polymers* | Number of molecules | 2 |
| Total formula weight | 623.7 | |
| All* | Total formula weight | 21713.9 |
