MolNFT v1 · #17415 · protein
Structural basis for bile acid binding and activation of the nuclear receptor fxr
1OSV · Bile acid receptor: “Structural basis for bile acid binding and activation of the nuclear receptor fxr”. X-ray diffraction, 1 ligand (CHC), 5 pockets (best druggability 0.84). MolNFT v1 #17415 on GenesisL1: 3D structure, binding…
- 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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