Crystal structure of adenosine A2A receptor bound to a novel triazole- carboximidamide antagonist

Structure

x-ray diffraction · 1 distinct chain · 79% helix, 2% strand (DSSP).

Ligands and binding sites

• EDT · {[-(bis-carboxymethyl-amino)-ethyl]-carboxymethyl-amino}-acetic acid · ligand · chains A
• 8D1 · 5-amino-N-[(2-methoxyphenyl)methyl]-2-(3-methylphenyl)-2H-1,2,3-triazole-4-carboximidamide · ligand · chains A
• MES · 2-(N-morpholino)-ethanesulfonic acid · additive · 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

• 5UIG · Crystal structure of adenosine A2A receptor bound to a novel triazole-carboximidamide… · 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 0.72
• 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 5UIG · PDBe 5UIG · UniProt P29274 · UniProt P0ABE7