3SKE
I. Novel HCV NS5B Polymerase Inhibitors: Discovery of Indole 2- Carboxylic Acids with C3-Heterocycles
Entity
| Entity ID | Chain ID | Description | Type | Chain length | Formula weight | Number of molecules | DB Name (Accession) | Biological source | Descriptive keywords |
| 1 | A, B | HCV NS5B RNA_DEPENDENT RNA POLYMERASE | polymer | 576 | 64191.6 | 2 | UniProt (O92972) Pfam (PF00998) In PDB | Hepatitis C virus isolate HC-J4 (HCV) | RNA-directed RNA polymerase |
| 2 | A | PHOSPHATE ION | non-polymer | 95.0 | 1 | Chemie (PO4) | |||
| 3 | A, B | 1-[(2-aminopyridin-4-yl)methyl]-3-(2,4-dioxo-1,2-dihydrothieno[3,4-d]pyrimidin-3(4H)-yl)-5-(trifluoromethyl)-1H-indole-2-carboxylic acid | non-polymer | 501.4 | 2 | Chemie (054) | |||
| 4 | water | water | 18.0 | 844 | Chemie (HOH) |
Sequence modifications
A, B: 1 - 570 (UniProt: O92972)
| PDB | External Database | Details |
|---|---|---|
| Gly 440 | Glu 2859 | CONFLICT |
| Ile 520 | Thr 2939 | CONFLICT |
| Glu 571 | - | EXPRESSION TAG |
| Asn 572 | - | EXPRESSION TAG |
| Leu 573 | - | EXPRESSION TAG |
| Tyr 574 | - | EXPRESSION TAG |
| Phe 575 | - | EXPRESSION TAG |
| Gln 576 | - | EXPRESSION TAG |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 2 |
| Total formula weight | 128383.2 | |
| Non-Polymers* | Number of molecules | 3 |
| Total formula weight | 1097.8 | |
| All* | Total formula weight | 129481.0 |
