Crystal structure of a receptor in complex with inverse agonist

Structure

x-ray diffraction · 2 distinct chains · 78% helix, 1% strand (DSSP).

Ligands and binding sites

• 1KQ · 2-(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)-1-[2-[(1R)-5-(6-methylpyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone · ligand · 2 copies · chains A, B
• OLC · (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate · additive · 6 copies · chains A, B

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

Pockets

9 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.

Interfaces

1 interface between chains.

• A–B · 711 Ų buried · 5 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 2 disulfide (disulfide).

Compared structures

• 7F83 · Crystal Structure of a receptor in Complex with inverse agonist · the same entry in another collection · chain A against A, TM-score 1.00
• Q92847 · AlphaFold monomer V2.0 prediction for growth hormone secretagogue receptor type 1 (Q92847) · a predicted model of the same protein · chain B against A, TM-score 0.70
• P0ABE7 · AlphaFold monomer V2.0 prediction for soluble cytochrome B562 (P0ABE7) · a predicted model of the same protein · chain A against A, TM-score 0.28

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 Q92847
• Every structure of UniProt P0ABE7
• Elsewhere: RCSB PDB 7F83 · PDBe 7F83 · UniProt Q92847 · UniProt P0ABE7