› 6aqf

X-ray diffraction
2.51Å resolution

Crystal structure of A2AAR-BRIL in complex with the antagonist ZM241385 produced from Pichia pastoris

Released:
DOI: 10.2210/pdb6aqf/pdb
PDB entry 6aqf coloured by chain, front view.
PDB entry 6aqf coloured by chain, side view.
PDB entry 6aqf coloured by chain, top view.
Source organisms:
Primary publication:
Allosteric Coupling of Drug Binding and Intracellular Signaling in the A2A Adenosine Receptor.
Eddy MT, Lee MY, Gao ZG, White KL, Didenko T, Horst R, Audet M, Stanczak P, McClary KM, Han GW, Jacobson KA, Stevens RC, Wüthrich K
Cell 172 68-80.e12 (2018)
PMID: 29290469

Function and Biology Details

Biochemical function:
Biological process:
Cellular component:
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-142061 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Adenosine receptor A2a; Soluble cytochrome b562 Chain: A
Molecule details ›
Chain: A
Length: 432 amino acids
Theoretical weight: 48.29 KDa
Source organisms: Expression system: Pichia
UniProt:
  • Canonical: P29274 (Residues: 2-208, 219-316; Coverage: 74%)
  • Canonical: P0ABE7 (Residues: 23-128; Coverage: 100%)
Gene names: ADORA2, ADORA2A, cybC
Sequence domains:

Ligands and Environments

5 bound ligands:
Ligand ZMA 1 x ZMA
Ligand CLR 3 x CLR
Ligand OLB 1 x OLB
Ligand OLA 7 x OLA
Ligand OLC 4 x OLC
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 23-ID-D
Spacegroup: C2221
Unit cell:
a: 39.837Å b: 180.973Å c: 140.574Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.222 0.22 0.256
Expression system: Pichia

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Citations

24 review citations

Pharmacology of Adenosine Receptors: The State of the Art.
Borea et al. (2018)
23 more

10 mentions without citation

GPCR drug discovery: integrating solution NMR data with crystal and cryo-EM structures.
Shimada et al. (2019)
9 more