Research workbench
Structural basis for bile acid binding and activation of the nuclear receptor fxr
Analyse Structural basis for bile acid binding and activation of the nuclear receptor… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 1OSV
- Type
- protein
- Length
- 494 residues
- Chains
- 5
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Bile acid receptor; Nuclear receptor coactivator 2
- UniProt
- Q62735, Q61026
- Ligands
- CHC
- Pockets
- 5 · best druggability 0.84
Structure
x-ray diffraction · 2 distinct chains · 68% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Bile acid receptor | protein | 229 | 68% helix, 0% strand | Q62735 |
| C, D, E | Nuclear receptor coactivator 2 | protein | 12 | 58% helix, 0% strand | Q61026 |
Ligands and binding sites
- CHC · 6-ethyl-chenodeoxycholic acid · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 504 | 0.84 | 0.89 | 55 | CHC |
| 2 | 675 | 0.82 | 0.86 | 60 | CHC |
| 3 | 844 | 0.77 | 0.80 | 80 | empty |
| 4 | 305 | 0.62 | 0.80 | 25 | empty |
| 5 | 189 | 0.53 | 0.78 | 27 | empty |
Interfaces
5 interfaces between chains.
- A–B · 927 Ų buried · 7 hydrogen bonds · protein-protein
- B–D · 601 Ų buried · 11 hydrogen bonds · protein-protein
- A–C · 547 Ų buried · 9 hydrogen bonds · protein-protein
- B–E · 507 Ų buried · 3 hydrogen bonds · protein-protein
- D–E · 110 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 1OSV · Structural basis for bile acid binding and activation of the nuclear receptor fxr · the same entry in another collection · chain B against B, TM-score 1.00
- Q62735 · AlphaFold monomer V2.0 prediction for bile acid receptor (Q62735) · a predicted model of the same protein · chain A against A, TM-score 0.92
- Q61026 · AlphaFold monomer V2.0 prediction for nuclear receptor coactivator 2 (Q61026) · a predicted model of the same protein · chain C against A, TM-score 0.65
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 Q62735
- Every structure of UniProt Q61026
- Elsewhere: RCSB PDB 1OSV · PDBe 1OSV · UniProt Q62735 · UniProt Q61026
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