Small molecular stabilizer for ERalpha and 14-3-3 (1076394)

Structure

x-ray diffraction · resolution 1.35 · 2 distinct chains · 79% helix, 0% strand (DSSP).

Ligands and binding sites

• NK6 · N-[[1-[4-azanyl-1-[(4-chlorophenyl)amino]cyclohexyl]carbonylpiperidin-4-yl]methyl]-2-chloranyl-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

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

Interfaces

1 interface between chains.

• A–B · 482 Ų buried · 12 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 0.92

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 8ARR · PDBe 8ARR · UniProt P31947 · UniProt P03372