MolNFT v1 · #37982 · protein
Hepatitis C virus RNA-dependent RNA polymerase NS5B with nni-2 inhibitor
2GIQ · RNA-directed RNA polymerase: “Hepatitis C virus RNA-dependent RNA polymerase NS5B with nni-2 inhibitor”. X-ray diffraction, 1 ligand (NN2), 16 pockets (best druggability 0.80). MolNFT v1 #37982 on GenesisL1: 3D structure, binding…
- PDB
- 2GIQ
- 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
- NN2
- Pockets
- 16 · best druggability 0.80
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
- NN2 · 1-(2-cyclopropylethyl)-3-(1,1-dioxido-2H-1,2,4-benzothiadiazin-3-yl)-6-fluoro-4-hydroxyquinolin-2(1H)-one · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
16 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1173 | 0.80 | 0.81 | 80 | NN2 |
| 2 | 1053 | 0.79 | 0.81 | 81 | NN2 |
| 3 | 883 | 0.74 | 0.78 | 78 | empty |
| 4 | 177 | 0.67 | 0.86 | 26 | empty |
| 5 | 106 | 0.46 | 0.80 | 20 | empty |
Interfaces
1 interface between chains.
- A–B · 663 Ų buried · 6 hydrogen bonds · protein-protein
Compared structures
- 2GIQ · Hepatitis C virus RNA-dependent RNA polymerase NS5B with NNI-2 inhibitor · 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 2GIQ · PDBe 2GIQ · UniProt P26663
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