Research workbench
Discovery of an allosteric mechanism for the regulation of HCV NS3 protein function
Analyse Discovery of an allosteric mechanism for the regulation of HCV NS3 protein… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4B73
- Type
- protein
- Length
- 1,287 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Non-structural protein 4A, serine protease NS3
- EC
- 3.4.21.98, 3.6.1.15, 3.6.4.13
- UniProt
- P26663
- Ligands
- 4VA
- Pockets
- 16 · best druggability 0.79
Structure
x-ray diffraction · 2 distinct chains · 28% helix, 28% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Non-structural protein 4A, serine protease NS3 (EC 3.4.21.98, 3.6.1.15, 3.6.4.13) | protein | 645 | 27% helix, 28% strand | P26663 |
| B | Non-structural protein 4A, serine protease NS3 (EC 3.4.21.98, 3.6.1.15, 3.6.4.13) | protein | 642 | 28% helix, 29% strand | P26663 |
Ligands and binding sites
- 4VA · (2S)-4-amino-N-[(1R)-1-(4-chloro-2-fluoro-3-phenoxyphenyl)propyl]-4-oxobutan-2-aminium · 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, 11 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 672 | 0.79 | 0.84 | 74 | empty |
| 2 | 567 | 0.77 | 0.84 | 68 | empty |
| 3 | 395 | 0.63 | 0.78 | 41 | empty |
| 4 | 78 | 0.62 | 0.90 | 18 | empty |
| 5 | 177 | 0.62 | 0.84 | 33 | 4VA |
Interfaces
1 interface between chains.
- A–B · 1467 Ų buried · 13 hydrogen bonds · protein-protein
Compared structures
- 4B73 · Discovery of an allosteric mechanism for the regulation of HCV NS3 protein function · 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 4B73 · PDBe 4B73 · UniProt P26663
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