MolNFT v1 · #86448 · protein
Discovery of an allosteric mechanism for the regulation of HCV NS3 protein function
4B71 · Non-structural protein 4A, serine protease NS3: “Discovery of an allosteric mechanism for the regulation of HCV NS3 protein function”. X-ray diffraction, 1 ligand (DJL), 15 pockets (best druggability 0.80). MolNFT v1 #86448 on…
- PDB
- 4B71
- 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
- DJL
- Pockets
- 15 · best druggability 0.80
Structure
x-ray diffraction · 2 distinct chains · 28% helix, 29% 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 | 28% helix, 29% 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, 28% strand | P26663 |
Ligands and binding sites
- DJL · (1R)-1-(4-chloro-2-fluoro-3-phenoxyphenyl)propan-1-aminium · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
15 pockets found on a 1 Å grid, 11 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1153 | 0.80 | 0.81 | 115 | DJL |
| 2 | 651 | 0.78 | 0.83 | 74 | empty |
| 3 | 257 | 0.70 | 0.85 | 37 | empty |
| 4 | 427 | 0.66 | 0.79 | 39 | empty |
| 5 | 396 | 0.64 | 0.78 | 47 | empty |
Interfaces
1 interface between chains.
- A–B · 1467 Ų buried · 12 hydrogen bonds · protein-protein
Compared structures
- 4B71 · 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 4B71 · PDBe 4B71 · UniProt P26663
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