2I1R
Novel Thiazolones as HCV NS5B Polymerase Inhibitors: Further Designs, Synthesis, SAR and X-ray Complex Structure
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) | RNA-directed RNA polymerase (NS5B) (P68) | polymer | 576 | 64013.3 | 2 | UniProt (P26663) Pfam (PF00998) | Hepatitis C virus | |
| 2 | C, D (A, B) | (5Z)-5-[(5-ETHYL-2-FURYL)METHYLENE]-2-{[(S)-(4-FLUOROPHENYL)(1H-TETRAZOL-5-YL)METHYL]AMINO}-1,3-THIAZOL-4(5H)-ONE | non-polymer | 398.4 | 2 | Chemie (VXR) | |||
| 3 | E, F (A, B) | water | water | 18.0 | 226 | Chemie (HOH) |
Sequence modifications
A, B: 3 - 570 (UniProt: P26663)
| PDB | External Database | Details |
|---|---|---|
| Ala -5 | - | cloning artifact |
| Ser -4 | - | cloning artifact |
| His -3 | - | expression tag |
| His -2 | - | expression tag |
| His -1 | - | expression tag |
| His 0 | - | expression tag |
| His 1 | - | expression tag |
| His 2 | - | expression tag |
| Val 329 | Thr 2747 | conflict |
| Ala 338 | Val 2756 | conflict |
| Gln 544 | Arg 2962 | conflict |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 2 |
| Total formula weight | 128026.6 | |
| Non-Polymers* | Number of molecules | 2 |
| Total formula weight | 796.8 | |
| All* | Total formula weight | 128823.5 |
