MolNFT v1 · #164302 · protein
Crystal structure of rxralpha lbd in complex with lg 100754 and a coactivator peptide
6STI · Retinoic acid receptor rxr-alpha: “Crystal structure of rxralpha lbd in complex with lg 100754 and a coactivator peptide”. X-ray diffraction, 1 ligand (754), 2 pockets (best druggability 0.84). MolNFT v1 #164302 on GenesisL1: 3D…
- PDB
- 6STI
- Type
- protein
- Length
- 225 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
- Ligands
- 754
- Pockets
- 2 · 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 | 213 | 69% helix, 3% strand | P19793 |
| B | Nuclear receptor coactivator 2 peptide | protein | 12 | 67% helix, 0% strand | — |
Ligands and binding sites
- 754 · (2E,4E,6Z)-3-methyl-7-(5,5,8,8-tetramethyl-3-propoxy-5, 6,7,8-tetrahydronaphthalen-2-yl)octa-2,4,6-trienoic acid · ligand · chains A
- ACT · Acetate ion · additive · 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, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 316 | 0.84 | 0.94 | 42 | 754, ACT |
| 2 | 160 | 0.52 | 0.79 | 25 | empty |
Interfaces
1 interface between chains.
- A–B · 591 Ų buried · 9 hydrogen bonds · protein-protein
Compared structures
- 6STI · Crystal structure of RXRalpha LBD in complex with LG 100754 and a coactivator peptide · 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 6STI · PDBe 6STI · UniProt P19793
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