MolNFT v1 · #135354 · protein
Crystal structure of the hepatitis C virus genotype 2A strain JFH1 L30S NS5B RNA-dependent RNA polymerase in complex with 5-[3-(tert- BUTYLCARBAMOYL)PHENYL]-6-(ethylamino)-2-(4-fluorophenyl)-N- METHYLFURO[2,3-B]PYRIDINE-3-carboxamide
5TWM: “Crystal structure of the hepatitis C virus genotype 2A strain JFH1 L30S NS5B RNA-dependent RNA polymerase in…”. X-ray diffraction, 2 ligands (7NG, SO4), 7 pockets (best druggability 0.84). MolNFT v1 #135354 on GenesisL1: 3D…
- PDB
- 5TWM
- Type
- protein
- Length
- 559 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- NS5B RNA-dependent RNA polymerase
- EC
- 2.7.7.48
- UniProt
- Q99IB8
- Ligands
- 7NG, SO4
- Pockets
- 7 · best druggability 0.84
Structure
x-ray diffraction · 1 distinct chain · 50% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | NS5B RNA-dependent RNA polymerase (EC 2.7.7.48) | protein | 559 | 50% helix, 15% strand | Q99IB8 |
Ligands and binding sites
- 7NG · 5-[3-(tert-butylcarbamoyl)phenyl]-6-(ethylamino)-2-(4-fluorophenyl)-N-methylfuro[2,3-b]pyridine-3-carboxamide · ligand · chains A
- SO4 · Sulfate ion · ion · 4 copies · chains A
- PG4 · Tetraethylene glycol · additive · 2 copies · chains A
- PE5 · 3,6,9,12,15,18,21,24-octaoxahexacosan-1-ol · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 254 | 0.84 | 0.95 | 34 | 7NG |
| 2 | 1189 | 0.79 | 0.80 | 82 | SO4, PG4 |
| 3 | 190 | 0.55 | 0.79 | 28 | empty |
| 4 | 99 | 0.48 | 0.81 | 22 | empty |
| 5 | 67 | 0.39 | 0.79 | 16 | empty |
Compared structures
- 5TWM · CRYSTAL STRUCTURE OF THE HEPATITIS C VIRUS GENOTYPE 2A STRAIN JFH1 L30S NS5B… · 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 Q99IB8
- Elsewhere: RCSB PDB 5TWM · PDBe 5TWM · UniProt Q99IB8
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