Research workbench
isoxazole ligand bound to farnesoid X receptor (FXR)
Analyse isoxazole ligand bound to farnesoid X receptor (FXR) in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3GD2
- Type
- protein
- Length
- 238 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v2 / PDB Bank
- Contract
- 0xd58B01f6C18086e5202cdC5D7Ad3E41790360102
- Owner
- 0xF4e1AA6f26B7DA48EeAD9B24a97927303eeA07b8
- Resolution
- 3.2
- Source
- Homo sapiens; SYNTHETIC CONSTRUCT
- Molecule
- Bile acid receptor; activator peptide
- UniProt
- Q96RI1
- Ligands
- 708
- Pockets
- 2 · best druggability 0.85
Structure
x-ray diffraction · resolution 3.2 · 2 distinct chains · 73% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Bile acid receptor | protein | 227 | 73% helix, 0% strand | Q96RI1 |
| B | activator peptide | protein | 11 | 73% helix, 0% strand | — |
Ligands and binding sites
- 708 · 3-[(E)-2-(2-chloro-4-{[3-{[(R)-(2,6-dichlorophenyl)(hydroxy)-lambda~4~-sulfanyl]methyl}-5-(1-methylethyl)isoxazol-4-yl]methoxy}phenyl)ethenyl]benzoic acid · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 446 | 0.85 | 0.92 | 48 | 708 |
| 2 | 161 | 0.46 | 0.76 | 21 | empty |
Interfaces
1 interface between chains.
- A–B · 528 Ų buried · 5 hydrogen bonds · protein-protein
Compared structures
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 Q96RI1
- Elsewhere: RCSB PDB 3GD2 · PDBe 3GD2 · UniProt Q96RI1
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