Research workbench
Hepatitis C virus polymerase NS5B (bk 1-570) with HCV-796 inhibitor
Analyse Hepatitis C virus polymerase NS5B (bk 1-570) with HCV-796 inhibitor in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3FQK
- Type
- protein
- Length
- 1,114 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- RNA-directed RNA polymerase
- EC
- 2.7.7.48
- UniProt
- P26663
- Ligands
- 79Z
- Pockets
- 13 · best druggability 0.83
Structure
x-ray diffraction · 1 distinct chain · 49% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | RNA-directed RNA polymerase (EC 2.7.7.48) | protein | 557 | 49% helix, 15% strand | P26663 |
Ligands and binding sites
- 79Z · 5-cyclopropyl-2-(4-fluorophenyl)-6-[(2-hydroxyethyl)(methylsulfonyl)amino]-N-methyl-1-benzofuran-3-carboxamide · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
13 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 878 | 0.83 | 0.85 | 90 | 79Z |
| 2 | 887 | 0.82 | 0.84 | 85 | 79Z |
| 3 | 412 | 0.67 | 0.80 | 61 | empty |
| 4 | 332 | 0.66 | 0.81 | 40 | empty |
| 5 | 91 | 0.50 | 0.83 | 19 | empty |
Interfaces
1 interface between chains.
- A–B · 583 Ų buried · 4 hydrogen bonds · protein-protein
Compared structures
- 3FQK · Hepatitis C virus polymerase NS5B (BK 1-570) with HCV-796 inhibitor · the same entry in another collection · chain A against A, TM-score 1.00
Analyse
- Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
- Every structure of UniProt P26663
- Elsewhere: RCSB PDB 3FQK · PDBe 3FQK · UniProt P26663
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