Structure of the ancestral glucocorticoid receptor 2 ligand binding domain in complex with hydrocortisone and PGC1A coregulator fragment

Structure

x-ray diffraction · 2 distinct chains · 66% helix, 5% strand (DSSP).

Ligands and binding sites

• HCY · (11alpha,14beta)-11,17,21-trihydroxypregn-4-ene-3,20-dione · ligand · chains A
• SCN · Thiocyanate ion · ion · 2 copies · chains A
• GOL · Glycerol · additive · 3 copies · chains A
• TLA · L(+)-tartaric acid · additive · chains A
• EPE · 4-(2-hydroxyethyl)-1-piperazine ethanesulfonic acid · additive · chains A

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

Pockets

3 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.

Interfaces

1 interface between chains.

• A–B · 526 Ų buried · 3 hydrogen bonds · protein-protein

Compared structures

• 6NWL · Structure of the Ancestral Glucocorticoid Receptor 2 ligand binding domain in complex… · the same entry in another collection · chain A against A, TM-score 1.00
• Q9UBK2 · AlphaFold monomer V2.0 prediction for peroxisome proliferator- activated receptor gamma… · a predicted model of the same protein · chain B against A, TM-score 0.70

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 Q9UBK2
• Elsewhere: RCSB PDB 6NWL · PDBe 6NWL · UniProt Q9UBK2