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Crystal structure of hepatitis C virus polymerase in complex with inhibitor SB698223
Analyse Crystal structure of hepatitis C virus polymerase in complex with inhibitor… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 2JC1
- Type
- protein
- Length
- 1,094 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- RNA-dependent RNA-polymerase
- UniProt
- O39930
- Ligands
- 698
- Pockets
- 10 · best druggability 0.80
Structure
x-ray diffraction · 2 distinct chains · 49% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | RNA-dependent RNA-polymerase | protein | 549 | 48% helix, 16% strand | O39930 |
| B | RNA-dependent RNA-polymerase | protein | 545 | 50% helix, 15% strand | O39930 |
Ligands and binding sites
- 698 · (2S,4S,5R)-1-(4-tert-butylbenzoyl)-2-isobutyl-5-(1,3-thiazol-2-yl)pyrrolidine-2,4-dicarboxylic acid · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
10 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1110 | 0.80 | 0.81 | 88 | 698 |
| 2 | 1034 | 0.79 | 0.81 | 77 | 698 |
| 3 | 1056 | 0.75 | 0.78 | 56 | empty |
| 4 | 117 | 0.50 | 0.80 | 20 | empty |
| 5 | 108 | 0.48 | 0.80 | 20 | empty |
Interfaces
1 interface between chains.
- A–B · 450 Ų buried · 10 hydrogen bonds · protein-protein
Compared structures
- 2JC1 · Crystal structure of hepatitis C virus polymerase in complex with inhibitor SB698223 · 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 O39930
- Elsewhere: RCSB PDB 2JC1 · PDBe 2JC1 · UniProt O39930
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