Research workbench
Crystal structure of stabilized A1 receptor in complex with PSB36 at 3.3A resolution
Analyse Crystal structure of stabilized A1 receptor in complex with PSB36 at 3.3A… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 5N2S
- Type
- protein
- Length
- 383 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Soluble cytochrome B562,ADENOSINE receptor A1
- UniProt
- P0ABE7, P30542
- Ligands
- 8K8, SO4
- Pockets
- 6 · best druggability 0.77
Structure
x-ray diffraction · 1 distinct chain · 79% helix, 1% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Soluble cytochrome B562,ADENOSINE receptor A1 | protein | 383 | 79% helix, 1% strand | P0ABE7, P30542 |
Ligands and binding sites
- 8K8 · 1-butyl-3-(3-oxidanylpropyl)-8-[(1~{R},5~{S})-3-tricyclo[3.3.1.0^{3,7}]nonanyl]-7~{H}-purine-2,6-dione · ligand · chains A
- SO4 · Sulfate ion · ion · 2 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 521 | 0.77 | 0.84 | 47 | 8K8 |
| 2 | 223 | 0.71 | 0.86 | 29 | empty |
| 3 | 104 | 0.39 | 0.75 | 14 | empty |
| 4 | 64 | 0.37 | 0.78 | 16 | empty |
| 5 | 68 | 0.36 | 0.76 | 16 | empty |
Modifications
Observed in the structure: 2 disulfide (disulfide).
Compared structures
- 5N2S · Crystal structure of stabilized A1 receptor in complex with PSB36 at 3.3A resolution · 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 0.72
- P0ABE7 · AlphaFold monomer V2.0 prediction for soluble cytochrome B562 (P0ABE7) · a predicted model of the same protein · chain A against A, TM-score 0.27
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 P0ABE7
- Every structure of UniProt P30542
- Elsewhere: RCSB PDB 5N2S · PDBe 5N2S · UniProt P0ABE7 · UniProt P30542
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