MolNFT v1 · #82230 · protein
Crystal structure of human adenosine A2A receptor with an allosteric inverse-agonist antibody at 2.7 a resolution
3VG9 · Adenosine receptor A2A: “Crystal structure of human adenosine A2A receptor with an allosteric inverse-agonist antibody at 2.7 a…”. X-ray diffraction, 2 ligands (STE, ZMA), 7 pockets (best druggability 0.75). MolNFT v1 #82230 on…
- PDB
- 3VG9
- Type
- protein
- Length
- 733 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Adenosine receptor A2A; Antibody Fab fragment light chain; Antibody Fab fragment heavy…
- UniProt
- P29274
- Ligands
- STE, ZMA
- Pockets
- 7 · best druggability 0.75
Structure
x-ray diffraction · 3 distinct chains · 36% helix, 32% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Adenosine receptor A2A | protein | 297 | 78% helix, 1% strand | P29274 |
| B | Antibody Fab fragment light chain | protein | 212 | 7% helix, 51% strand | — |
| C | Antibody Fab fragment heavy chain | protein | 224 | 7% helix, 55% strand | — |
Ligands and binding sites
- STE · Stearic acid · ligand · 6 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
- LMT · Dodecyl-beta-D-maltoside · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 297 | 0.75 | 0.87 | 40 | ZMA |
| 2 | 730 | 0.74 | 0.80 | 76 | empty |
| 3 | 183 | 0.47 | 0.75 | 37 | empty |
| 4 | 140 | 0.41 | 0.74 | 23 | empty |
| 5 | 73 | 0.38 | 0.77 | 15 | empty |
Interfaces
3 interfaces between chains.
- B–C · 1936 Ų buried · 22 hydrogen bonds · protein-protein
- A–C · 771 Ų buried · 7 hydrogen bonds · protein-protein
- A–B · 576 Ų buried · 12 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 7 disulfide (disulfide).
Compared structures
- 3VG9 · Crystal structure of human adenosine A2A receptor with an allosteric inverse-agonist… · 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 0.97
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
- Elsewhere: RCSB PDB 3VG9 · PDBe 3VG9 · UniProt P29274
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