MolNFT v1 · #95130 · protein
Hepatitis C virus polymerase NS5B (bk) with fragment-based compounds
4IH7 · RNA-directed RNA polymerase: “Hepatitis C virus polymerase NS5B (bk) with fragment-based compounds”. X-ray diffraction, 2 ligands (1ER, ZN), 12 pockets (best druggability 0.81). MolNFT v1 #95130 on GenesisL1: 3D structure, binding…
- PDB
- 4IH7
- 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
- 1ER, ZN
- Pockets
- 12 · best druggability 0.81
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
- 1ER · 3-(3-tert-butylphenyl)pyridin-2(1H)-one · ligand · 2 copies · chains A, B
- ZN · Zinc ion · metal · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
12 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1195 | 0.81 | 0.82 | 85 | 1ER |
| 2 | 1176 | 0.80 | 0.81 | 84 | 1ER |
| 3 | 565 | 0.67 | 0.77 | 64 | empty |
| 4 | 379 | 0.65 | 0.79 | 57 | empty |
| 5 | 96 | 0.47 | 0.81 | 21 | empty |
Interfaces
1 interface between chains.
- A–B · 591 Ų buried · 6 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 disulfide (disulfide).
Compared structures
- 4IH7 · Hepatitis C Virus polymerase NS5B (BK) with fragment-based compounds · 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 4IH7 · PDBe 4IH7 · UniProt P26663
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.