3EML: The 2.6 A Crystal Structure of a Human A2A Adenosine Receptor bound to ZM241385.
X-ray · 2.60 Å · released 14 Oct 2008 · Homo sapiens; Tequatrovirus T4
Ligands: ZMA, STE
How it was solved
- Method
- X-ray
- Resolution
- 2.60 Å
- Released
- 14 Oct 2008
- Rfree
- 0.231
- Rwork
- 0.196
- Clashscore
- 7.61
- Ramachandran outliers
- 0.00%
- Rotamer outliers
- 1.07%
Crystallisation
- pH
- 6.5
- Temperature
- 293.0 K
PEG400 30%v/v, LiSO4 185mM, NaCitrate 100mM, pH 6.5, Lipidic mesophase, temperature 293K
What it led to
GOBSMACKED: fold, dock, relax and annotate a protein-ligand complex, then grade it against the real crystal structure
Playbook · 15 Sep 2026
Primary citation
The 2.6 Angstrom Crystal Structure of a Human A2A Adenosine Receptor Bound to an Antagonist.
Science 2008
ADORA2A is the target of 2 approved drugs in ChEMBL.
Do it yourself
Field Guide: Xray and crystallisation
Unlocking Membrane Protein Structures: The Crystallization Revolution Reshaping Drug Discovery
Engineering Protein Stability: Unlocking the Secrets of Successful Crystallization
AXIS: Closing the Loop on Crystal Detection
Playbook
The Self-Driving Lab: How Automation and AI Are Redefining the Pace of Discovery
Tools
GOBSMACKED ↗
fold, dock, relax and annotate a protein-ligand complex on your own GPU, then find the crystal structure and g
CODSWALLOP ↗
every PDB entry for a protein family in one place: what was actually made, what it bound, what crystallised, a
TopPDBLX ↗
every crystallisation condition in the protein data bank, parsed and indexed: what worked, how often, and how
FlexAppeal ↗
Set up protein molecular dynamics without writing the script: every OpenMM option explained, a self-contained
BoltzMaker ↗
Build and analyze Boltz-2 protein structure prediction campaigns: a guided input wizard, YAML generation, and