Crystal structure of the chimeric protein of A2AAR-bril in complex with ZM241385 at 1.8A resolution

Structure

x-ray diffraction · 1 distinct chain · 85% helix, 2% strand (DSSP).

Ligands and binding sites

• OLA · Oleic acid · ligand · 16 copies · chains A
• CLR · Cholesterol · ligand · 3 copies · chains A
• ZMA · 4-{2-[(7-amino-2-furan-2-yl[1,2,4]triazolo[1,5-A][1,3, 5]triazin-5-yl)amino]ethyl}phenol · ligand · chains A
• OLB · (2S)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate · ligand · chains A
• NA · Sodium ion · metal · chains A
• OLC · (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate · additive · 6 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

5 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

• 4EIY · Crystal structure of the chimeric protein of A2aAR-BRIL in complex with ZM241385 at 1.8A… · 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 4EIY · PDBe 4EIY · UniProt P29274 · UniProt P0ABE7