MolNFT v1 · #54410 · protein
Acetylcholine binding protein (achbp) as template for hierarchical in silico screening procedures to identify structurally novel ligands for the nicotinic receptors
2XNT · Soluble acetylcholine receptor: “Acetylcholine binding protein (achbp) as template for hierarchical in silico screening procedures to identify…”. X-ray diffraction, 2 ligands (VU2, BR), 20 pockets (best druggability 0.68). MolNFT v1…
- PDB
- 2XNT
- 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
- VU2, BR
- Pockets
- 20 · best druggability 0.68
Structure
x-ray diffraction · 1 distinct chain · 8% helix, 47% 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, 47% strand | Q8WSF8 |
Ligands and binding sites
- VU2 · (2S)-2-[(4-chlorobenzyl)oxy]-2-phenylethanamine · ligand · 10 copies · chains A, B, C, D, E, F, G, H, J, I
- BR · Bromide ion · ion · 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 | 628 | 0.68 | 0.77 | 69 | VU2 |
| 2 | 586 | 0.68 | 0.78 | 56 | VU2 |
| 3 | 552 | 0.67 | 0.78 | 51 | VU2 |
| 4 | 570 | 0.67 | 0.77 | 58 | VU2 |
| 5 | 594 | 0.67 | 0.77 | 61 | VU2 |
Interfaces
14 interfaces between chains.
- A–E · 1337 Ų buried · 15 hydrogen bonds · protein-protein
- G–H · 1318 Ų buried · 13 hydrogen bonds · protein-protein
- I–J · 1317 Ų buried · 15 hydrogen bonds · protein-protein
- F–I · 1316 Ų buried · 13 hydrogen bonds · protein-protein
- A–B · 1303 Ų buried · 15 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 20 disulfide (disulfide).
Compared structures
- 2XNT · 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 2XNT · PDBe 2XNT · UniProt Q8WSF8
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