Crystal structure of the extracellular domain of human GABA(B) receptor bound to the antagonist CGP54626

Structure

x-ray diffraction · 2 distinct chains · 39% helix, 22% strand (DSSP).

Ligands and binding sites

• 2BV · (R)-(cyclohexylmethyl)[(2S)-3-{[(1S)-1-(3,4-dichlorophenyl)ethyl]amino}-2-hydroxypropyl]phosphinic acid · ligand · chains A
• NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 5 copies · chains A, B
• MAN · alpha-D-mannopyranose · sugar · 4 copies
• FUC · alpha-L-fucopyranose · sugar · 2 copies · chains A, B

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

Pockets

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

Interfaces

1 interface between chains.

• A–B · 739 Ų buried · 7 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 5 disulfide, 3 glycan (disulfide, N-glycosylation).

Compared structures

• 4MR7 · Crystal structure of the extracellular domain of human GABA(B) receptor bound to the… · the same entry in another collection · chain A against A, TM-score 1.00
• O75899 · AlphaFold monomer V2.0 prediction for gamma-aminobutyric acid type B receptor subunit 2… · a predicted model of the same protein · chain B against A, TM-score 0.99
• Q9UBS5 · AlphaFold monomer V2.0 prediction for gamma-aminobutyric acid type B receptor subunit 1… · 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 Q9UBS5
• Every structure of UniProt O75899
• Elsewhere: RCSB PDB 4MR7 · PDBe 4MR7 · UniProt Q9UBS5 · UniProt O75899