Research workbench
Aplysia californica achbp in complex with varenicline
Analyse Aplysia californica achbp in complex with varenicline in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4AFT
- Type
- protein
- Length
- 1,028 residues
- Chains
- 5
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Soluble acetylcholine receptor
- UniProt
- Q8WSF8
- Ligands
- QMR
- Pockets
- 20 · best druggability 0.67
Structure
x-ray diffraction · 2 distinct chains · 9% helix, 55% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, D, E | Soluble acetylcholine receptor | protein | 206 | 9% helix, 55% strand | Q8WSF8 |
| B, C | Soluble acetylcholine receptor | protein | 205 | 9% helix, 56% strand | Q8WSF8 |
Ligands and binding sites
- QMR · Varenicline · ligand · 5 copies · chains A, B, C, D, E
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 10 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 250 | 0.67 | 0.84 | 42 | QMR |
| 2 | 220 | 0.66 | 0.84 | 34 | QMR |
| 3 | 245 | 0.66 | 0.83 | 37 | QMR |
| 4 | 176 | 0.65 | 0.85 | 32 | QMR |
| 5 | 207 | 0.62 | 0.83 | 36 | QMR |
Interfaces
5 interfaces between chains.
- A–B · 1422 Ų buried · 17 hydrogen bonds · protein-protein
- D–E · 1403 Ų buried · 17 hydrogen bonds · protein-protein
- A–E · 1374 Ų buried · 16 hydrogen bonds · protein-protein
- B–C · 1363 Ų buried · 12 hydrogen bonds · protein-protein
- C–D · 1358 Ų buried · 14 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 10 disulfide (disulfide).
Compared structures
- 4AFT · Aplysia californica AChBP in complex with Varenicline · the same entry in another collection · chain A against A, TM-score 1.00
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 Q8WSF8
- Elsewhere: RCSB PDB 4AFT · PDBe 4AFT · UniProt Q8WSF8
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