Crystal structure of the adenosine A2A receptor (A2A-PSB1-bril) in complex with preladenant conjugate psb-2115

Structure

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

Ligands and binding sites

• OLA · Oleic acid · ligand · 25 copies · chains A
• CLR · Cholesterol · ligand · 3 copies · chains A
• 8IM · 2-[2-[2-[2-[2-[2-[4-[4-[2-[7-azanyl-4-(furan-2-yl)-3,5, 6,8,10,11-hexazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2, 4,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]phenoxy]ethanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]-~{N}-[5-[2,2-bis(fluoranyl)-4,6,10,12-tetramethyl-1,3-diaza-2$L^{4}-boratricyclo[7.3.0.0^{3,7}]dodeca-4,6,9, 11-tetraen-8-yl]pentyl]ethanamide · ligand · chains A
• OLC · (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate · additive · 4 copies · chains A
• PEG · Di(hydroxyethyl)ether · additive · 2 copies · 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, 2 with a druggability of 0.5 or more.

Modifications

Observed in the structure: 4 disulfide (disulfide).

Compared structures

• 7PYR · Crystal structure of the adenosine A2A receptor (A2A-PSB1-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 0.77
• P0ABE7 · AlphaFold monomer V2.0 prediction for soluble cytochrome B562 (P0ABE7) · a predicted model of the same protein · chain A against A, TM-score 0.26

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 7PYR · PDBe 7PYR · UniProt P29274 · UniProt P0ABE7