MolNFT v1 · #66137 · protein
HCV NS5B polymerase complex with a substituted benzothiadizine
3HHK · HCV NS5 polymerase: “HCV NS5B polymerase complex with a substituted benzothiadizine”. X-ray diffraction, 1 ligand (77Z), 18 pockets (best druggability 0.80). MolNFT v1 #66137 on GenesisL1: 3D structure, binding sites and pockets in…
- PDB
- 3HHK
- Type
- protein
- Length
- 1,126 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- HCV NS5 polymerase
- UniProt
- Q99AU2
- Ligands
- 77Z
- Pockets
- 18 · best druggability 0.80
Structure
x-ray diffraction · 1 distinct chain · 48% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | HCV NS5 polymerase | protein | 563 | 48% helix, 15% strand | Q99AU2 |
Ligands and binding sites
- 77Z · 2-({(3R)-3-[(3S)-1-(3-methylbutyl)-2,4-dioxo-1,2,3,4-tetrahydroquinolin-3-yl]-1,1-dioxido-3,4-dihydro-2H-1,2,4-benzothiadiazin-7-yl}oxy)acetamide · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
18 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1077 | 0.80 | 0.81 | 85 | 77Z |
| 2 | 1079 | 0.79 | 0.81 | 78 | 77Z |
| 3 | 998 | 0.75 | 0.78 | 59 | empty |
| 4 | 127 | 0.50 | 0.80 | 19 | empty |
| 5 | 142 | 0.48 | 0.78 | 20 | empty |
Interfaces
1 interface between chains.
- A–B · 462 Ų buried · 10 hydrogen bonds · protein-protein
Compared structures
- 3HHK · HCV NS5b polymerase complex with a substituted benzothiadizine · 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 Q99AU2
- Elsewhere: RCSB PDB 3HHK · PDBe 3HHK · UniProt Q99AU2
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