Research workbench
Crystal structure of the human adenosine A1 receptor A1AR-bril in complex with the covalent antagonist DU172 at 3.2A resolution
Analyse Crystal structure of the human adenosine A1 receptor A1AR-bril in complex with… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 5UEN
- Type
- protein
- Length
- 767 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Adenosine receptor A1,SOLUBLE cytochrome B562,ADENOSINE receptor A1
- UniProt
- P30542, P0ABE7
- Ligands
- OLA, DU1
- Pockets
- 10 · best druggability 0.76
Structure
x-ray diffraction · 2 distinct chains · 87% helix, 2% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Adenosine receptor A1,SOLUBLE cytochrome B562,ADENOSINE receptor A1 | protein | 384 | 86% helix, 2% strand | P30542, P0ABE7 |
| B | Adenosine receptor A1,SOLUBLE cytochrome B562,ADENOSINE receptor A1 | protein | 383 | 87% helix, 2% strand | P30542, P0ABE7 |
Ligands and binding sites
- OLA · Oleic acid · ligand · 7 copies · chains A, B
- DU1 · 4-{[3-(8-cyclohexyl-2,6-dioxo-1-propyl-1,2,6,7-tetrahydro-3H-purin-3-yl)propyl]carbamoyl}benzene-1-sulfonyl fluoride · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
10 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 544 | 0.76 | 0.83 | 51 | DU1 |
| 2 | 540 | 0.76 | 0.83 | 45 | DU1 |
| 3 | 86 | 0.67 | 0.92 | 15 | empty |
| 4 | 114 | 0.49 | 0.80 | 19 | empty |
| 5 | 163 | 0.42 | 0.74 | 18 | empty |
Interfaces
1 interface between chains.
- A–B · 155 Ų buried · 3 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 4 disulfide, 2 covalent (disulfide, covalent ligand).
Compared structures
- 5UEN · Crystal structure of the human adenosine A1 receptor A1AR-bRIL in complex with the… · the same entry in another collection · chain A against A, TM-score 1.00
- P30542 · AlphaFold monomer V2.0 prediction for adenosine receptor A1 (P30542) · a predicted model of the same protein · chain A against A, TM-score 0.80
- P0ABE7 · AlphaFold monomer V2.0 prediction for soluble cytochrome B562 (P0ABE7) · a predicted model of the same protein · chain B 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 P30542
- Every structure of UniProt P0ABE7
- Elsewhere: RCSB PDB 5UEN · PDBe 5UEN · UniProt P30542 · UniProt P0ABE7
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