Crystal structure of A2AAR-STAR2-bril in complex with a novel A2A antagonist, lj-4517

Structure

x-ray diffraction · 1 distinct chain.

Ligands and binding sites

• OLA · Oleic acid · ligand · 23 copies · chains A
• CLR · Cholesterol · ligand · 3 copies · chains A
• LJX · (2R,3R,4R)-2-[(8P)-6-amino-2-(hex-1-yn-1-yl)-8-(thiophen-2-yl)-9H-purin-9-yl]oxolane-3,4-diol · ligand · chains A
• NA · Sodium ion · metal · chains A
• OLC · (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate · additive · 7 copies · chains A
• PEG · Di(hydroxyethyl)ether · additive · 4 copies · chains A
• ETF · Trifluoroethanol · additive · chains A

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

Compared structures

• 8CU7 · Crystal structure of A2AAR-StaR2-bRIL in complex with a novel A2a antagonist, LJ-4517 · 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 0.77
• P0ABE7 · AlphaFold monomer V2.0 prediction for soluble cytochrome B562 (P0ABE7) · a predicted model of the same protein · chain A against A, TM-score 0.25

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 8CU7 · PDBe 8CU7 · UniProt P29274 · UniProt P0ABE7