MolNFT v1 · #54411 · protein
Acetylcholine binding protein (achbp) as template for hierarchical in silico screening procedures to identify structurally novel ligands for the nicotinic receptors
2XNU · Soluble acetylcholine receptor: “Acetylcholine binding protein (achbp) as template for hierarchical in silico screening procedures to identify…”. X-ray diffraction, 1 ligand (VU3), 17 pockets (best druggability 0.71). MolNFT v1…
- PDB
- 2XNU
- Type
- protein
- Length
- 1,027 residues
- Chains
- 5
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Soluble acetylcholine receptor
- UniProt
- Q8WSF8
- Ligands
- VU3
- Pockets
- 17 · best druggability 0.71
Structure
x-ray diffraction · 2 distinct chains · 9% helix, 52% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C | Soluble acetylcholine receptor | protein | 205 | 9% helix, 54% strand | Q8WSF8 |
| D, E | Soluble acetylcholine receptor | protein | 206 | 9% helix, 50% strand | Q8WSF8 |
Ligands and binding sites
- VU3 · 2-(2-(4-phenylpiperidin-1-yl)ethyl)-1H-indole · ligand · chains C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
17 pockets found on a 1 Å grid, 10 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 490 | 0.71 | 0.81 | 58 | empty |
| 2 | 394 | 0.70 | 0.82 | 54 | empty |
| 3 | 591 | 0.66 | 0.76 | 54 | VU3 |
| 4 | 555 | 0.65 | 0.76 | 56 | empty |
| 5 | 492 | 0.64 | 0.77 | 48 | empty |
Interfaces
5 interfaces between chains.
- B–C · 1419 Ų buried · 14 hydrogen bonds · protein-protein
- A–B · 1399 Ų buried · 15 hydrogen bonds · protein-protein
- A–E · 1305 Ų buried · 14 hydrogen bonds · protein-protein
- D–E · 1288 Ų buried · 17 hydrogen bonds · protein-protein
- C–D · 1279 Ų buried · 16 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 8 disulfide (disulfide).
Compared structures
- 2XNU · Acetylcholine binding protein (AChBP) as template for hierarchical in silico screening… · the same entry in another collection · chain B against B, 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 2XNU · PDBe 2XNU · UniProt Q8WSF8
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