Crystal structure of the er-alpha ligand-binding domain (L372S, L536S) in complex with dmeri-19

Structure

x-ray diffraction · 4 distinct chains · 71% helix, 4% strand (DSSP).

Ligands and binding sites

• 7AI · (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-N-{4-[2-(piperidin-1-yl)ethoxy]phenyl}-N-(2,2,2-trifluoroethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide · ligand · 4 copies · chains A, B, C, D
• CL · Chloride ion · ion · 2 copies · chains B, C

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

Pockets

14 pockets found on a 1 Å grid, 10 with a druggability of 0.5 or more.

Interfaces

3 interfaces between chains.

• A–B · 1609 Ų buried · 23 hydrogen bonds · protein-protein
• C–D · 1565 Ų buried · 17 hydrogen bonds · protein-protein
• A–C · 361 Ų buried · 2 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 4 modified (alkylation).

Compared structures

• 7RRX · Crystal Structure of the ER-alpha Ligand-binding Domain (L372S, L536S) in complex with… · the same entry in another collection · chain D against D, TM-score 1.00
• P03372 · AlphaFold monomer V2.0 prediction for estrogen receptor (P03372) · a predicted model of the same protein · chain C against A, TM-score 0.93

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 7RRX · PDBe 7RRX · UniProt P03372