MolNFT v1 · #127651 · protein
Crystal structure of stabilized A1 receptor in complex with PSB36 at 3.3A resolution
5N2S · Soluble cytochrome B562,ADENOSINE receptor A1: “Crystal structure of stabilized A1 receptor in complex with PSB36 at 3.3A resolution”. X-ray diffraction, 2 ligands (8K8, SO4), 6 pockets (best druggability 0.77). MolNFT v1 #127651 on…
- 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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