MolNFT v1 · #173189 · protein
Crystal structure of the non-ribose partial agonist LUF5833 bound to the adenosine A2A receptor
7ARO · Adenosine receptor A2A,SOLUBLE cytochrome B562,ADENOSINE…: “Crystal structure of the non-ribose partial agonist LUF5833 bound to the adenosine A2A receptor”. X-ray diffraction, 4 ligands (OLA, RVZ, CLR), 4 pockets (best druggability…
- PDB
- 7ARO
- Type
- protein
- Length
- 381 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Adenosine receptor A2A,SOLUBLE cytochrome B562,ADENOSINE receptor A2A
- UniProt
- P29274, P0ABE7
- Ligands
- OLA, RVZ, CLR, NA
- Pockets
- 4 · best druggability 0.75
Structure
x-ray diffraction · 1 distinct chain · 84% helix, 2% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Adenosine receptor A2A,SOLUBLE cytochrome B562,ADENOSINE receptor A2A | protein | 381 | 84% helix, 2% strand | P29274, P0ABE7 |
Ligands and binding sites
- OLA · Oleic acid · ligand · 4 copies · chains A
- RVZ · 2-azanyl-6-(1~{H}-imidazol-2-ylmethylsulfanyl)-4-phenyl-pyridine-3,5-dicarbonitrile · ligand · chains A
- CLR · Cholesterol · ligand · chains A
- NA · Sodium ion · metal · 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, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 246 | 0.75 | 0.88 | 32 | RVZ |
| 2 | 119 | 0.57 | 0.84 | 27 | empty |
| 3 | 210 | 0.57 | 0.79 | 25 | empty |
| 4 | 69 | 0.37 | 0.77 | 15 | empty |
Modifications
Observed in the structure: 4 disulfide (disulfide).
Compared structures
- 7ARO · Crystal structure of the non-ribose partial agonist LUF5833 bound to the adenosine A2A… · 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 0.79
- P0ABE7 · AlphaFold monomer V2.0 prediction for soluble cytochrome B562 (P0ABE7) · a predicted model of the same protein · chain A against A, TM-score 0.24
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 7ARO · PDBe 7ARO · UniProt P29274 · UniProt P0ABE7
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