3RUO
Complex structure of HevB EV93 main protease 3C 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, B (A, B) | HEVB EV93 3C PROTEASE | polymer | 191 | 21395.5 | 2 | UniProt (Q5DSM6) Pfam (PF00548) | Human enterovirus B | |
| 2 | C, E (A, B) | 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 | 2 | Chemie (AG7) | |||
| 3 | D, F (A, B) | MAGNESIUM ION | non-polymer | 24.3 | 2 | Chemie (MG) | |||
| 4 | G (B) | CHLORIDE ION | non-polymer | 35.5 | 1 | Chemie (CL) | |||
| 5 | H, I (A, B) | water | water | 18.0 | 376 | Chemie (HOH) |
Sequence modifications
A, B: 1 - 183 (UniProt: Q5DSM6)
| PDB | External Database | Details |
|---|---|---|
| Met -1 | - | expression tag |
| Lys 0 | - | expression tag |
| Val 137 | Met 1692 | SEE REMARK 999 |
| 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 | 2 |
| Total formula weight | 42791.0 | |
| Non-Polymers* | Number of molecules | 5 |
| Total formula weight | 1285.4 | |
| All* | Total formula weight | 44076.4 |
