MolNFT v1 · #62674 · protein
The 2.6 a crystal structure of a human A2A adenosine receptor bound to ZM241385.
3EML · Human adenosine A2A RECEPTOR/T4 lysozyme chimera: “The 2.6 a crystal structure of a human A2A adenosine receptor bound to ZM241385.”. X-ray diffraction, 3 ligands (STE, ZMA, SO4), 4 pockets (best druggability 0.75). MolNFT v1 #62674…
- PDB
- 3EML
- Type
- protein
- Length
- 448 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Human adenosine A2A RECEPTOR/T4 lysozyme chimera
- UniProt
- P29274, P00720
- Ligands
- STE, ZMA, SO4
- Pockets
- 4 · best druggability 0.75
Structure
x-ray diffraction · 1 distinct chain · 73% helix, 4% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Human adenosine A2A RECEPTOR/T4 lysozyme chimera | protein | 448 | 73% helix, 4% strand | P29274, P00720 |
Ligands and binding sites
- STE · Stearic acid · ligand · 5 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
- SO4 · Sulfate ion · ion · 7 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.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 274 | 0.75 | 0.88 | 32 | ZMA |
| 2 | 147 | 0.53 | 0.80 | 23 | SO4 |
| 3 | 128 | 0.44 | 0.77 | 23 | empty |
| 4 | 64 | 0.37 | 0.78 | 13 | empty |
Modifications
Observed in the structure: 4 disulfide (disulfide).
Compared structures
- 3EML · The 2.6 A Crystal Structure of a Human A2A Adenosine Receptor bound to ZM241385. · 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 0.65
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 P00720
- Elsewhere: RCSB PDB 3EML · PDBe 3EML · UniProt P29274 · UniProt P00720
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