Discovery of new selective glucocorticoid receptor agonist leads

Structure

x-ray diffraction · 2 distinct chains · 67% helix, 4% strand (DSSP).

Ligands and binding sites

• CPS · 3-[(3-cholamidopropyl)dimethylammonio]-1-propanesulfonate · ligand · chains A
• E7T · 5-[[(1S,2R,4R)-4-ethyl-6,7-bis(fluoranyl)-2,5-bis(oxidanyl)-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-1H-quinolin-2-one · ligand · chains A
• EDO · 1,2-ethanediol · additive · chains A

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

Pockets

1 pocket found on a 1 Å grid, 1 with a druggability of 0.5 or more.

Interfaces

1 interface between chains.

• A–B · 636 Ų buried · 12 hydrogen bonds · protein-protein

Compared structures

• 5G3J · Discovery of New Selective Glucocorticoid Receptor Agonist Leads · the same entry in another collection · chain A against A, TM-score 1.00
• P04150 · AlphaFold monomer V2.0 prediction for glucocorticoid receptor (P04150) · a predicted model of the same protein · chain A 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 P04150
• Every structure of UniProt Q15596
• Elsewhere: RCSB PDB 5G3J · PDBe 5G3J · UniProt P04150 · UniProt Q15596