MolNFT v1 · #142494 · protein
Crystal structure of human FXR/RXR-lbd heterodimer bound to GW4064 and 9CRA and SRC1
6A60 · Bile acid receptor: “Crystal structure of human FXR/RXR-lbd heterodimer bound to GW4064 and 9CRA and SRC1”. X-ray diffraction, 2 ligands (064, 9CR), 7 pockets (best druggability 0.81). MolNFT v1 #142494 on GenesisL1: 3D structure…
- PDB
- 6A60
- Type
- protein
- Length
- 448 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Bile acid receptor; Nuclear receptor coactivator 1; Retinoic acid receptor rxr-alpha
- UniProt
- Q96RI1, B5MCN7, P19793
- Ligands
- 064, 9CR
- Pockets
- 7 · best druggability 0.81
Structure
x-ray diffraction · 4 distinct chains · 65% helix, 2% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Bile acid receptor | protein | 219 | 64% helix, 1% strand | Q96RI1 |
| B | Nuclear receptor coactivator 1 | protein | 8 | 38% helix, 0% strand | B5MCN7 |
| D | Retinoic acid receptor rxr-alpha | protein | 210 | 68% helix, 3% strand | P19793 |
| F | Nuclear receptor coactivator 1 | protein | 11 | 64% helix, 0% strand | B5MCN7 |
Ligands and binding sites
- 064 · 3-[(E)-2-(2-chloro-4-{[3-(2,6-dichlorophenyl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}phenyl) ethenyl]benzoic acid · ligand · chains A
- 9CR · (9cis)-retinoic acid · ligand · chains D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 296 | 0.81 | 0.92 | 42 | 9CR |
| 2 | 491 | 0.77 | 0.84 | 44 | 064 |
| 3 | 592 | 0.71 | 0.79 | 68 | empty |
| 4 | 107 | 0.70 | 0.91 | 20 | empty |
| 5 | 96 | 0.64 | 0.90 | 27 | empty |
Interfaces
3 interfaces between chains.
- A–D · 1245 Ų buried · 15 hydrogen bonds · protein-protein
- D–F · 598 Ų buried · 9 hydrogen bonds · protein-protein
- A–B · 365 Ų buried · 3 hydrogen bonds · protein-protein
Compared structures
- 6A60 · Crystal structure of human FXR/RXR-LBD heterodimer bound to GW4064 and 9cRA and SRC1 · 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 Q96RI1
- Every structure of UniProt B5MCN7
- Every structure of UniProt P19793
- Elsewhere: RCSB PDB 6A60 · PDBe 6A60 · UniProt Q96RI1 · UniProt B5MCN7 · UniProt P19793
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