MolNFT v1 · #47547 · protein
Crystal structure of the ligand binding domain of the retinoid X receptor alpha in complex with 3-(2'-ethoxy)- tetrahydronaphtyl cinnamic acid and a fragment of the coactivator tif-2
2P1U · Retinoic acid receptor rxr-alpha: “Crystal structure of the ligand binding domain of the retinoid X receptor alpha in complex with…”. X-ray diffraction, 1 ligand (4TN), 3 pockets (best druggability 0.84). MolNFT v1 #47547 on…
- PDB
- 2P1U
- Type
- protein
- Length
- 221 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Retinoic acid receptor rxr-alpha; Nuclear receptor coactivator 2 peptide
- UniProt
- P19793, Q15596
- Ligands
- 4TN
- Pockets
- 3 · best druggability 0.84
Structure
x-ray diffraction · 2 distinct chains · 69% helix, 3% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Retinoic acid receptor rxr-alpha | protein | 211 | 69% helix, 3% strand | P19793 |
| B | Nuclear receptor coactivator 2 peptide | protein | 10 | 80% helix, 0% strand | Q15596 |
Ligands and binding sites
- 4TN · (2E)-3-[3-(3-ethoxy-5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)-4-hydroxyphenyl]acrylic acid · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 219 | 0.84 | 0.96 | 29 | 4TN |
| 2 | 87 | 0.50 | 0.83 | 15 | empty |
| 3 | 157 | 0.44 | 0.75 | 23 | empty |
Interfaces
1 interface between chains.
- A–B · 591 Ų buried · 9 hydrogen bonds · protein-protein
Compared structures
- 2P1U · Crystal structure of the ligand binding domain of the retinoid X receptor alpha in… · 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 P19793
- Every structure of UniProt Q15596
- Elsewhere: RCSB PDB 2P1U · PDBe 2P1U · UniProt P19793 · UniProt Q15596
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