Crystal structure of stabilized A2A adenosine receptor A2AR-STAR2-bril in complex with compound 12B at 2.2A resolution

Structure

x-ray diffraction · 1 distinct chain · 84% helix, 2% strand (DSSP).

Ligands and binding sites

• OLA · Oleic acid · ligand · 17 copies · chains A
• OLB · (2S)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate · ligand · 8 copies · chains A
• CLR · Cholesterol · ligand · 4 copies · chains A
• 6DX · 2-(furan-2-yl)-N~5~-[3-(4-phenylpiperazin-1-yl)propyl][1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine · ligand · chains A
• NA · Sodium ion · metal · chains A

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

Pockets

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

Modifications

Observed in the structure: 4 disulfide (disulfide).

Compared structures

• 5IUA · Crystal structure of stabilized A2A adenosine receptor A2AR-StaR2-bRIL in complex with… · the same entry in another collection · chain A against A, TM-score 1.00
• P29274 · AlphaFold monomer V2.0 prediction for adenosine receptor A2A (P29274) · a predicted model of the same protein · chain A against A, TM-score 0.78
• P0ABE7 · AlphaFold monomer V2.0 prediction for soluble cytochrome B562 (P0ABE7) · a predicted model of the same protein · chain A against A, TM-score 0.26

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 P29274
• Every structure of UniProt P0ABE7
• Elsewhere: RCSB PDB 5IUA · PDBe 5IUA · UniProt P29274 · UniProt P0ABE7