Crystal structure of the er-alpha ligand-binding domain (L372S, L536S) in complex with dmeri-8

Structure

x-ray diffraction · 4 distinct chains · 68% helix, 4% strand (DSSP).

Ligands and binding sites

• 7I0 · (2E)-3-{4-[(1E)-2-(2-chloro-4-fluorophenyl)-1-(2H-indazol-5-yl)but-1-en-1-yl]phenyl}prop-2-enoic acid · ligand · 4 copies · chains A, B, C, D
• CL · Chloride ion · ion · 2 copies · chains B, D

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

Pockets

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

Interfaces

4 interfaces between chains.

• C–D · 1670 Ų buried · 26 hydrogen bonds · protein-protein
• A–B · 1622 Ų buried · 21 hydrogen bonds · protein-protein
• A–C · 406 Ų buried · 2 hydrogen bonds · protein-protein
• B–C · 49 Ų buried · 0 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 4 modified (alkylation).

Compared structures

• 7RS4 · 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 0.92

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 P03372
• Elsewhere: RCSB PDB 7RS4 · PDBe 7RS4 · UniProt P03372