Crystal structure of the er-alpha ligand-binding domain (Y537S) in complex with the a-CD ring estrogen, (1S,7AS)-5-(2-chloro-4- hydroxyphenyl)-7A-methyl-2,3,3A,4,7,7A-hexahydro-1H-inden-1-ol

Structure

x-ray diffraction · 4 distinct chains · 69% helix, 4% strand (DSSP).

Ligands and binding sites

• 6WR · (1~{S},3~{a}~{R},7~{a}~{S})-5-(2-chloranyl-4-oxidanyl-phenyl)-2,3,3~{a},4,7,7~{a}-hexahydro-1~{H}-inden-1-ol · ligand · 2 copies · chains A, B

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

Pockets

5 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.

Interfaces

3 interfaces between chains.

• A–B · 1711 Ų buried · 24 hydrogen bonds · protein-protein
• A–C · 498 Ų buried · 2 hydrogen bonds · protein-protein
• B–D · 443 Ų buried · 1 hydrogen bond · protein-protein

Compared structures

• 5KRL · Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with the A-CD… · 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 0.99

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 5KRL · PDBe 5KRL · UniProt P03372