Crystal structure of 8-hydroxychromene compound 30 bound to estrogen receptor alpha

Structure

x-ray diffraction · 4 distinct chains · 70% helix, 4% strand (DSSP).

Ligands and binding sites

• G9J · (2S)-3-(3-hydroxyphenyl)-2-(4-iodophenyl)-4-methyl-2H-1-benzopyran-6-ol · ligand · 2 copies · chains D, C
• ODY · (2S)-2-(4-{2-[3-(fluoromethyl)azetidin-1-yl]ethoxy}phenyl)-3-(3-hydroxyphenyl)-4-methyl-2H-1-benzopyran-8-ol · ligand · 2 copies · chains A, B
• CL · Chloride ion · ion · chains A
• DMS · Dimethyl sulfoxide · additive · chains B

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

Pockets

15 pockets found on a 1 Å grid, 11 with a druggability of 0.5 or more.

Interfaces

5 interfaces between chains.

• C–B · 1583 Ų buried · 18 hydrogen bonds · protein-protein
• D–A · 1564 Ų buried · 20 hydrogen bonds · protein-protein
• D–C · 443 Ų buried · 1 hydrogen bond · protein-protein
• A–C · 44 Ų buried · 0 hydrogen bonds · protein-protein
• D–B · 42 Ų buried · 0 hydrogen bonds · protein-protein

Compared structures

• 6PET · Crystal structure of 8-hydroxychromene compound 30 bound to estrogen receptor alpha · the same entry in another collection · chain B against B, TM-score 1.00
• P03372 · AlphaFold monomer V2.0 prediction for estrogen receptor (P03372) · a predicted model of the same protein · chain B against A, TM-score 0.95

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 P03372
• Elsewhere: RCSB PDB 6PET · PDBe 6PET · UniProt P03372