MolNFT v1 · #24010 · protein
Crystal structure of the lxralfa-rxrbeta lbd heterodimer
1UHL · Retinoic acid receptor rxr-beta: “Crystal structure of the lxralfa-rxrbeta lbd heterodimer”. X-ray diffraction, 2 ligands (MEI, 444), 4 pockets (best druggability 0.84). MolNFT v1 #24010 on GenesisL1: 3D structure, binding sites and…
- PDB
- 1UHL
- Type
- protein
- Length
- 452 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Retinoic acid receptor rxr-beta; Oxysterols receptor lxr-alpha; 10-mer peptide from…
- UniProt
- P28702, Q13133, Q15596
- Ligands
- MEI, 444
- Pockets
- 4 · best druggability 0.84
Structure
x-ray diffraction · 4 distinct chains · 67% helix, 2% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Retinoic acid receptor rxr-beta | protein | 214 | 70% helix, 3% strand | P28702 |
| B | Oxysterols receptor lxr-alpha | protein | 219 | 66% helix, 2% strand | Q13133 |
| C | 10-mer peptide from nuclear receptor coactivator 2 | protein | 9 | 67% helix, 0% strand | Q15596 |
| D | 10-mer peptide from nuclear receptor coactivator 2 | protein | 10 | 60% helix, 0% strand | Q15596 |
Ligands and binding sites
- MEI · (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoic acid · ligand · chains A
- 444 · N-(2,2,2-trifluoroethyl)-N-{4-[2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl) ethyl]phenyl}benzenesulfonamide · ligand · chains B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 295 | 0.84 | 0.94 | 42 | MEI |
| 2 | 501 | 0.81 | 0.87 | 48 | 444 |
| 3 | 852 | 0.73 | 0.78 | 78 | empty |
| 4 | 103 | 0.57 | 0.85 | 27 | empty |
Interfaces
3 interfaces between chains.
- A–B · 1076 Ų buried · 8 hydrogen bonds · protein-protein
- A–C · 550 Ų buried · 5 hydrogen bonds · protein-protein
- B–D · 513 Ų buried · 6 hydrogen bonds · protein-protein
Compared structures
- 1UHL · Crystal structure of the LXRalfa-RXRbeta LBD heterodimer · the same entry in another collection · chain A against A, TM-score 1.00
- Q13133 · AlphaFold monomer V2.0 prediction for oxysterols receptor lxr-alpha (Q13133) · a predicted model of the same protein · chain B against A, TM-score 0.98
- P28702 · AlphaFold monomer V2.0 prediction for retinoic acid receptor rxr-beta (P28702) · a predicted model of the same protein · chain A 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 P28702
- Every structure of UniProt Q13133
- Every structure of UniProt Q15596
- Elsewhere: RCSB PDB 1UHL · PDBe 1UHL · UniProt P28702 · UniProt Q13133 · UniProt Q15596
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