MolNFT v1 · #191456 · protein
Crystal structure of A2AAR-STAR2-bril in complex with compound 21A
8DU3 · Adenosine receptor A2A, soluble cytochrome B562 chimera…: “Crystal structure of A2AAR-STAR2-bril in complex with compound 21A”. X-ray diffraction, 3 ligands (OLA, CLR, TKO), 4 pockets (best druggability 0.73). MolNFT v1 #191456 on…
- PDB
- 8DU3
- Type
- protein
- Length
- 390 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Adenosine receptor A2A, soluble cytochrome B562 chimera, soluble cytochrome…
- UniProt
- P29274, P0ABE7
- Ligands
- OLA, CLR, TKO
- Pockets
- 4 · best druggability 0.73
Structure
x-ray diffraction · 1 distinct chain · 86% helix, 2% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Adenosine receptor A2A, soluble cytochrome B562 chimera, soluble cytochrome B562,ADENOSINE receptor A2A | protein | 390 | 86% helix, 2% strand | P29274, P0ABE7 |
Ligands and binding sites
- OLA · Oleic acid · ligand · 17 copies · chains A
- CLR · Cholesterol · ligand · 3 copies · chains A
- TKO · (4M)-6-bromo-4-(furan-2-yl)quinazolin-2-amine · ligand · chains A
- OLC · (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate · additive · 4 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, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 240 | 0.73 | 0.87 | 31 | TKO |
| 2 | 206 | 0.58 | 0.80 | 27 | empty |
| 3 | 175 | 0.53 | 0.79 | 25 | empty |
| 4 | 74 | 0.36 | 0.76 | 16 | OLA |
Modifications
Observed in the structure: 4 disulfide (disulfide).
Compared structures
- 8DU3 · Crystal structure of A2AAR-StaR2-bRIL in complex with compound 21a · 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 0.78
- P0ABE7 · AlphaFold monomer V2.0 prediction for soluble cytochrome B562 (P0ABE7) · a predicted model of the same protein · chain A against A, TM-score 0.26
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 8DU3 · PDBe 8DU3 · UniProt P29274 · UniProt P0ABE7
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