Research workbench
Identification of an N-oxide pyridine GW4064 analogue as a potent fxr agonist
Analyse Identification of an N-oxide pyridine GW4064 analogue as a potent fxr agonist in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3FXV
- Type
- protein
- Length
- 235 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- NR1H4 protein; 12-meric peptide from nuclear receptor coactivator 1
- UniProt
- A1L4K5, Q15788
- Ligands
- 643
- Pockets
- 3 · best druggability 0.78
Structure
x-ray diffraction · 2 distinct chains · 73% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | NR1H4 protein | protein | 222 | 74% helix, 0% strand | A1L4K5 |
| B | 12-meric peptide from nuclear receptor coactivator 1 | protein | 13 | 62% helix, 0% strand | Q15788 |
Ligands and binding sites
- 643 · 6-(4-{[3-(3,5-dichloropyridin-4-yl)-5-(1-methylethyl) isoxazol-4-yl]methoxy}-2-methylphenyl)-1-methyl-1H-indole-3-carbox ylic acid · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 365 | 0.78 | 0.87 | 41 | 643 |
| 2 | 174 | 0.44 | 0.74 | 25 | empty |
| 3 | 63 | 0.29 | 0.74 | 18 | empty |
Interfaces
1 interface between chains.
- A–B · 598 Ų buried · 10 hydrogen bonds · protein-protein
Compared structures
- 3FXV · Identification of an N-oxide pyridine GW4064 analogue as a potent FXR agonist · 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 A1L4K5
- Every structure of UniProt Q15788
- Elsewhere: RCSB PDB 3FXV · PDBe 3FXV · UniProt A1L4K5 · UniProt Q15788
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