Research workbench
Structure of hepatitis C virus (HCV) full-length NS3 complex with small-molecule ligand 2-(1-methyl-1H-indol-3- YL)ACETIC acid (AT3437) in an alternate binding site.
Analyse Structure of hepatitis C virus (HCV) full-length NS3 complex with… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 5FPT
- Type
- protein
- Length
- 1,287 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
- 3VY
- Pockets
- 13 · best druggability 0.76
Structure
x-ray diffraction · 2 distinct chains · 27% helix, 28% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Hepatitis C virus full-length NS3 complex (EC 3.4.21.-) | protein | 645 | 27% helix, 29% strand | P26663 |
| B | Hepatitis C virus full-length NS3 complex (EC 3.4.21.-) | protein | 642 | 26% helix, 28% strand | P26663 |
Ligands and binding sites
- 3VY · (1-methyl-1H-indol-3-yl)acetic acid · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
13 pockets found on a 1 Å grid, 8 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 569 | 0.76 | 0.83 | 67 | empty |
| 2 | 520 | 0.75 | 0.83 | 64 | empty |
| 3 | 254 | 0.69 | 0.84 | 36 | empty |
| 4 | 510 | 0.64 | 0.76 | 44 | empty |
| 5 | 529 | 0.63 | 0.75 | 51 | empty |
Interfaces
1 interface between chains.
- A–B · 1340 Ų buried · 14 hydrogen bonds · protein-protein
Compared structures
- 5FPT · 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 5FPT · PDBe 5FPT · UniProt P26663
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