MolNFT v1 · #135355 · protein
Crystal structure of the hepatitis C virus 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
5TWN: “Crystal structure of the hepatitis C virus NS5B RNA- dependent RNA polymerase in complex with…”. X-ray diffraction, 3 ligands (23E, 7NG, SO4), 20 pockets (best druggability 0.85). MolNFT v1 #135355 on GenesisL1: 3D structure…
- PDB
- 5TWN
- Type
- protein
- Length
- 1,086 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- NS5B RNA- dependent RNA polymerase
- EC
- 2.7.7.48
- UniProt
- Q9WMX2
- Ligands
- 23E, 7NG, SO4
- Pockets
- 20 · best druggability 0.85
Structure
x-ray diffraction · 2 distinct chains · 47% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | NS5B RNA- dependent RNA polymerase (EC 2.7.7.48) | protein | 550 | 47% helix, 16% strand | Q9WMX2 |
| B | NS5B RNA- dependent RNA polymerase (EC 2.7.7.48) | protein | 536 | 48% helix, 16% strand | Q9WMX2 |
Ligands and binding sites
- 23E · (2E)-3-(4-{[(1-{[(13-cyclohexyl-6-oxo-6,7-dihydro-5H-indolo[1,2-d][1,4]benzodiazepin-10-yl)carbonyl]amino}cyclopentyl)carbonyl]amino}phenyl)prop-2-enoic acid · ligand · 2 copies · chains A, B
- 7NG · 5-[3-(tert-butylcarbamoyl)phenyl]-6-(ethylamino)-2-(4-fluorophenyl)-N-methylfuro[2,3-b]pyridine-3-carboxamide · ligand · chains B
- SO4 · Sulfate ion · ion · 12 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 905 | 0.85 | 0.87 | 102 | 7NG |
| 2 | 1112 | 0.81 | 0.82 | 92 | SO4 |
| 3 | 123 | 0.50 | 0.80 | 17 | empty |
| 4 | 114 | 0.47 | 0.79 | 25 | empty |
| 5 | 109 | 0.45 | 0.79 | 22 | SO4 |
Interfaces
1 interface between chains.
- A–B · 957 Ų buried · 12 hydrogen bonds · protein-protein
Compared structures
- 5TWN · CRYSTAL STRUCTURE OF THE HEPATITIS C VIRUS NS5B RNA- DEPENDENT RNA POLYMERASE IN 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 Q9WMX2
- Elsewhere: RCSB PDB 5TWN · PDBe 5TWN · UniProt Q9WMX2
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