MolNFT v1 · #117574 · protein
Retinoic acid receptor alpha in complex with chiral dihydrobenzofuran benzoic acid 9A and a fragment of the coactivator TIF2
5EC9 · Retinoic acid receptor rxr-alpha: “Retinoic acid receptor alpha in complex with chiral dihydrobenzofuran benzoic acid 9A and a fragment of the…”. X-ray diffraction, 1 ligand (5LO), 2 pockets (best druggability 0.83). MolNFT v1…
- PDB
- 5EC9
- 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; Lys-his-lys-ile-leu-his-arg-leu-leu-gln-asp
- UniProt
- P19793
- Ligands
- 5LO
- Pockets
- 2 · best druggability 0.83
Structure
x-ray diffraction · 2 distinct chains · 71% helix, 3% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Retinoic acid receptor rxr-alpha | protein | 210 | 70% helix, 3% strand | P19793 |
| B | Lys-his-lys-ile-leu-his-arg-leu-leu-gln-asp | protein | 11 | 73% helix, 0% strand | — |
Ligands and binding sites
- 5LO · 4-[(11S,15R)-4,4,7,7-Tetramethyl-16-oxatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),2,8-trien-11-yl]benzoic acid · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 358 | 0.83 | 0.92 | 46 | 5LO |
| 2 | 69 | 0.34 | 0.76 | 20 | empty |
Interfaces
1 interface between chains.
- A–B · 589 Ų buried · 9 hydrogen bonds · protein-protein
Compared structures
- 5EC9 · Retinoic acid receptor alpha in complex with chiral dihydrobenzofuran benzoic acid 9a and… · 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
- Elsewhere: RCSB PDB 5EC9 · PDBe 5EC9 · UniProt P19793
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