MolNFT v1 · #54412 · protein
Acetylcholine binding protein (achbp) as template for hierarchical in silico screening procedures to identify structurally novel ligands for the nicotinic receptors
2XNV · Soluble acetylcholine receptor: “Acetylcholine binding protein (achbp) as template for hierarchical in silico screening procedures to identify…”. X-ray diffraction, 1 ligand (VU3), 20 pockets (best druggability 0.70). MolNFT v1…
- PDB
- 2XNV
- Type
- protein
- Length
- 2,050 residues
- Chains
- 10
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Soluble acetylcholine receptor
- UniProt
- Q8WSF8
- Ligands
- VU3
- Pockets
- 20 · best druggability 0.70
Structure
x-ray diffraction · 1 distinct chain · 8% helix, 50% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D, E, F, G, H, I, J | Soluble acetylcholine receptor | protein | 205 | 8% helix, 50% strand | Q8WSF8 |
Ligands and binding sites
- VU3 · 2-(2-(4-phenylpiperidin-1-yl)ethyl)-1H-indole · ligand · 10 copies · chains A, B, C, D, E, F, G, H, I, J
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 20 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 627 | 0.70 | 0.78 | 65 | VU3 |
| 2 | 605 | 0.69 | 0.78 | 61 | VU3 |
| 3 | 611 | 0.67 | 0.76 | 69 | VU3 |
| 4 | 567 | 0.66 | 0.77 | 59 | VU3 |
| 5 | 538 | 0.65 | 0.76 | 45 | VU3 |
Interfaces
11 interfaces between chains.
- I–J · 1312 Ų buried · 16 hydrogen bonds · protein-protein
- B–C · 1303 Ų buried · 16 hydrogen bonds · protein-protein
- F–J · 1301 Ų buried · 17 hydrogen bonds · protein-protein
- H–I · 1301 Ų buried · 18 hydrogen bonds · protein-protein
- A–B · 1288 Ų buried · 17 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 20 disulfide (disulfide).
Compared structures
- 2XNV · Acetylcholine binding protein (AChBP) as template for hierarchical in silico screening… · 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 2XNV · PDBe 2XNV · UniProt Q8WSF8
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.