Research workbench
Crystal structure of A2AAR-STAR2-S277-bril in complex with a novel A2A antagonist, lj-4517
Analyse Crystal structure of A2AAR-STAR2-S277-bril in complex with a novel A2A… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 8CU6
- Type
- protein
- Length
- 393 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Adenosine receptor A2A,SOLUBLE cytochrome B562
- UniProt
- P29274, P0ABE7
- Ligands
- OLA, CLR, LJX
- Pockets
- 5 · best druggability 0.76
Structure
x-ray diffraction · 1 distinct chain · 83% helix, 2% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Adenosine receptor A2A,SOLUBLE cytochrome B562 | protein | 393 | 83% helix, 2% strand | P29274, P0ABE7 |
Ligands and binding sites
- OLA · Oleic acid · ligand · 16 copies · chains A
- CLR · Cholesterol · ligand · 3 copies · chains A
- LJX · (2R,3R,4R)-2-[(8P)-6-amino-2-(hex-1-yn-1-yl)-8-(thiophen-2-yl)-9H-purin-9-yl]oxolane-3,4-diol · ligand · chains A
- OLC · (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate · additive · 3 copies · chains A
- PEG · Di(hydroxyethyl)ether · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 279 | 0.76 | 0.88 | 34 | PEG, LJX |
| 2 | 204 | 0.56 | 0.79 | 29 | empty |
| 3 | 130 | 0.41 | 0.75 | 18 | empty |
| 4 | 81 | 0.40 | 0.77 | 18 | empty |
| 5 | 68 | 0.30 | 0.73 | 13 | OLA |
Modifications
Observed in the structure: 4 disulfide (disulfide).
Compared structures
- 8CU6 · Crystal structure of A2AAR-StaR2-S277-bRIL in complex with a novel A2a antagonist, LJ-4517 · 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 8CU6 · PDBe 8CU6 · UniProt P29274 · UniProt P0ABE7
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