MolNFT v1 · #63465 · protein
Humanrxr alpha & mouse lxr alpha complexed with retenoic acid and GSK2186
3FAL · Retinoic acid receptor rxr-alpha: “Humanrxr alpha & mouse lxr alpha complexed with retenoic acid and GSK2186”. X-ray diffraction, 2 ligands (REA, LO2), 14 pockets (best druggability 0.86). MolNFT v1 #63465 on GenesisL1: 3D…
- PDB
- 3FAL
- Type
- protein
- Length
- 874 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Retinoic acid receptor rxr-alpha; Oxysterols receptor lxr-alpha
- UniProt
- P19793, Q9Z0Y9
- Ligands
- REA, LO2
- Pockets
- 14 · best druggability 0.86
Structure
x-ray diffraction · 4 distinct chains · 70% helix, 3% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Retinoic acid receptor rxr-alpha | protein | 196 | 69% helix, 3% strand | P19793 |
| B | Oxysterols receptor lxr-alpha | protein | 238 | 70% helix, 4% strand | Q9Z0Y9 |
| C | Retinoic acid receptor rxr-alpha | protein | 198 | 72% helix, 3% strand | P19793 |
| D | Oxysterols receptor lxr-alpha | protein | 242 | 67% helix, 3% strand | Q9Z0Y9 |
Ligands and binding sites
- REA · Retinoic acid · ligand · 2 copies · chains A, C
- LO2 · 2-{4-[butyl(3-chloro-4,5-dimethoxybenzyl)amino]phenyl}-1,1,1,3,3,3-hexafluoropropan-2-ol · ligand · 2 copies · chains B, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
14 pockets found on a 1 Å grid, 12 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 370 | 0.86 | 0.94 | 45 | LO2 |
| 2 | 342 | 0.84 | 0.93 | 50 | LO2 |
| 3 | 664 | 0.72 | 0.79 | 69 | REA |
| 4 | 526 | 0.69 | 0.79 | 45 | empty |
| 5 | 349 | 0.68 | 0.81 | 37 | REA |
Interfaces
4 interfaces between chains.
- A–D · 1221 Ų buried · 12 hydrogen bonds · protein-protein
- B–C · 1203 Ų buried · 14 hydrogen bonds · protein-protein
- A–B · 936 Ų buried · 7 hydrogen bonds · protein-protein
- C–D · 929 Ų buried · 7 hydrogen bonds · protein-protein
Compared structures
- 3FAL · humanRXR alpha & mouse LXR alpha complexed with Retenoic acid and GSK2186 · the same entry in another collection · chain A against A, TM-score 1.00
- Q9Z0Y9 · AlphaFold monomer V2.0 prediction for oxysterols receptor lxr-alpha (Q9Z0Y9) · a predicted model of the same protein · chain B against A, TM-score 0.98
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 P19793
- Every structure of UniProt Q9Z0Y9
- Elsewhere: RCSB PDB 3FAL · PDBe 3FAL · UniProt P19793 · UniProt Q9Z0Y9
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