MolNFT v1 · #39521 · protein
HCV NS5B allosteric inhibitor complex
2HWI · RNA-directed RNA polymerase (NS5B) (P68): “HCV NS5B allosteric inhibitor complex”. X-ray diffraction, 1 ligand (VRX), 14 pockets (best druggability 0.80). MolNFT v1 #39521 on GenesisL1: 3D structure, binding sites and pockets in…
- PDB
- 2HWI
- Type
- protein
- Length
- 1,120 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- RNA-directed RNA polymerase (NS5B) (P68)
- EC
- 2.7.7.48
- UniProt
- P26663
- Ligands
- VRX
- Pockets
- 14 · best druggability 0.80
Structure
x-ray diffraction · 2 distinct chains · 48% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | RNA-directed RNA polymerase (NS5B) (P68) (EC 2.7.7.48) | protein | 559 | 48% helix, 15% strand | P26663 |
| B | RNA-directed RNA polymerase (NS5B) (P68) (EC 2.7.7.48) | protein | 561 | 48% helix, 15% strand | P26663 |
Ligands and binding sites
- VRX · (2S)-({(5Z)-5-[(5-ethyl-2-furyl)methylene]-4-oxo-4,5-dihydro-1,3-thiazol-2-yl}amino)(4-fluorophenyl)acetic acid · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
14 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1115 | 0.80 | 0.81 | 84 | empty |
| 2 | 1071 | 0.80 | 0.81 | 80 | empty |
| 3 | 1005 | 0.75 | 0.78 | 55 | empty |
| 4 | 140 | 0.52 | 0.80 | 20 | empty |
| 5 | 112 | 0.50 | 0.81 | 21 | empty |
Interfaces
1 interface between chains.
- A–B · 553 Ų buried · 14 hydrogen bonds · protein-protein
Compared structures
- 2HWI · HCV NS5B allosteric inhibitor complex · 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 2HWI · PDBe 2HWI · UniProt P26663
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