MolNFT v1 · #119231 · protein
Structure of hepatitis C virus (HCV) full-length NS3 complex with small-molecule ligand 3-aminobenzene-1,2-dicarboxylic acid (AT1246) in an alternate binding site.
5FPS · Hepatitis C virus full-length NS3 complex: “Structure of hepatitis C virus (HCV) full-length NS3 complex with small-molecule ligand…”. X-ray diffraction, 1 ligand (UP8), 14 pockets (best druggability 0.80). MolNFT v1 #119231 on…
- PDB
- 5FPS
- Type
- protein
- Length
- 1,284 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Hepatitis C virus full-length NS3 complex
- EC
- 3.4.21.-
- UniProt
- P26663
- Ligands
- UP8
- Pockets
- 14 · best druggability 0.80
Structure
x-ray diffraction · 2 distinct chains · 28% helix, 28% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Hepatitis C virus full-length NS3 complex (EC 3.4.21.-) | protein | 642 | 28% helix, 28% strand | P26663 |
| B | Hepatitis C virus full-length NS3 complex (EC 3.4.21.-) | protein | 642 | 28% helix, 29% strand | P26663 |
Ligands and binding sites
- UP8 · 3-aminobenzene-1,2-dicarboxylic acid · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
14 pockets found on a 1 Å grid, 8 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1184 | 0.80 | 0.82 | 111 | UP8 |
| 2 | 1189 | 0.80 | 0.81 | 110 | UP8 |
| 3 | 231 | 0.69 | 0.85 | 36 | empty |
| 4 | 349 | 0.64 | 0.79 | 35 | empty |
| 5 | 402 | 0.64 | 0.78 | 41 | empty |
Interfaces
1 interface between chains.
- A–B · 1440 Ų buried · 15 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 1 disulfide (disulfide).
Compared structures
- 5FPS · Structure of hepatitis C virus (HCV) full-length NS3 complex with small-molecule ligand… · 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 5FPS · PDBe 5FPS · UniProt P26663
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