Research workbench
Crystal structure of HCV NS5B RNA polymerase in complex with novel class of dihydropyrone-containing inhibitor.
Analyse Crystal structure of HCV NS5B RNA polymerase in complex with novel class of… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 2HAI
- Type
- protein
- Length
- 562 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Hepatitis C virus NS5B RNA polymerase
- EC
- 2.7.7.48
- UniProt
- P26663
- Ligands
- PFI
- Pockets
- 5 · best druggability 0.80
Structure
x-ray diffraction · 1 distinct chain · 49% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Hepatitis C virus NS5B RNA polymerase (EC 2.7.7.48) | protein | 562 | 49% helix, 15% strand | P26663 |
Ligands and binding sites
- PFI · (6S)-6-cyclopentyl-6-[2-(3-fluoro-4-isopropoxyphenyl)ethyl]-4-hydroxy-5,6-dihydro-2H-pyran-2-one · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1014 | 0.80 | 0.81 | 83 | empty |
| 2 | 106 | 0.47 | 0.80 | 15 | empty |
| 3 | 106 | 0.41 | 0.76 | 19 | PFI |
| 4 | 106 | 0.39 | 0.76 | 24 | empty |
| 5 | 62 | 0.35 | 0.77 | 16 | empty |
Modifications
Observed in the structure: 2 modified, 1 disulfide (disulfide, artifact, oxidation).
Compared structures
- 2HAI · Crystal structure of HCV NS5B RNA polymerase in complex with novel class of… · 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 2HAI · PDBe 2HAI · UniProt P26663
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