Crystal structure of the er-alpha ligand-binding domain (Y537S) in complex with an N-ethyl, 4-methoxybenzyl obhs-N derivative

Structure

x-ray diffraction · 4 distinct chains · 67% helix, 3% strand (DSSP).

Ligands and binding sites

• OB5 · (1R,2S,4R)-N-ethyl-5,6-bis(4-hydroxyphenyl)-N-(4-methoxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide · ligand · chains A
• OB4 · (1S,2R,4S)-N-ethyl-5,6-bis(4-hydroxyphenyl)-N-(4-methoxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide · ligand · chains B

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

Pockets

7 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.

Interfaces

3 interfaces between chains.

• A–B · 1698 Ų buried · 20 hydrogen bonds · protein-protein
• A–D · 547 Ų buried · 4 hydrogen bonds · protein-protein
• B–C · 481 Ų buried · 2 hydrogen bonds · protein-protein

Compared structures

• 5KCF · Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with an… · the same entry in another collection · chain A against A, 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 0.98

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 5KCF · PDBe 5KCF · UniProt P03372