Small molecule stabilizer for ERalpha and 14-3-3 (1074210)

Structure

x-ray diffraction · resolution 1.8 · 2 distinct chains · 78% helix, 0% strand (DSSP).

Ligands and binding sites

• ODC · 2-chloranyl-~{N}-[2-[1-[2-(4-chloranylphenoxy)-2-methyl-propanoyl]piperidin-4-yl]ethyl]ethanamide · ligand · chains A, B
• MG · Magnesium ion · metal · 2 copies · chains A

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

1 pocket found on a 1 Å grid, 0 with a druggability of 0.5 or more.

Interfaces

1 interface between chains.

• A–B · 453 Ų buried · 10 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 1 covalent, 1 modified (covalent ligand, phosphorylation).

Compared structures

• P31947 · AlphaFold monomer V2.0 prediction for 14-3-3 protein sigma (P31947) · a predicted model of the same protein · chain A against A, TM-score 0.95
• P03372 · AlphaFold monomer V2.0 prediction for estrogen receptor (P03372) · a predicted model of the same protein · chain B against A, TM-score 0.81

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 P31947
• Every structure of UniProt P03372
• Elsewhere: RCSB PDB 8AXE · PDBe 8AXE · UniProt P31947 · UniProt P03372