Research workbench
Thermostabilised human A2A receptor with CGS21680 bound
Analyse Thermostabilised human A2A receptor with CGS21680 bound in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4UG2
- Type
- protein
- Length
- 568 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Thermostabilised human A2A receptor
- UniProt
- P29274
- Ligands
- OLB, NGI
- Pockets
- 7 · best druggability 0.77
Structure
x-ray diffraction · 2 distinct chains · 83% helix, 1% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Thermostabilised human A2A receptor | protein | 292 | 83% helix, 1% strand | P29274 |
| B | Thermostabilised human A2A receptor | protein | 276 | 84% helix, 0% strand | P29274 |
Ligands and binding sites
- OLB · (2S)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate · ligand · 2 copies · chains A, B
- NGI · 2-[P-(2-carboxyethyl)phenylethyl-amino]-5'-N-ethylcarboxamido adenosine · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1117 | 0.77 | 0.78 | 75 | OLB |
| 2 | 190 | 0.76 | 0.91 | 30 | NGI |
| 3 | 199 | 0.74 | 0.89 | 30 | NGI |
| 4 | 122 | 0.41 | 0.75 | 19 | empty |
| 5 | 90 | 0.38 | 0.76 | 17 | empty |
Interfaces
1 interface between chains.
- A–B · 1050 Ų buried · 7 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 7 disulfide (disulfide).
Compared structures
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 4UG2 · PDBe 4UG2 · UniProt P29274
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