MolNFT v1 · #109189 · protein
Crystal structure of acetylcholine binding protein (achbp) from aplysia californica in complex with click chemistry compound (3-exo)- 8,8-dimethyl-3-[4-(pyridin-4-yl)-1H-1,2,3-triazol-1-yl]-8- AZONIABICYCLO[3.2.1]OCTANE
4WV9 · Soluble acetylcholine receptor: “Crystal structure of acetylcholine binding protein (achbp) from aplysia californica in complex with click…”. X-ray diffraction, 1 ligand (MD4), 17 pockets (best druggability 0.69). MolNFT v1 #109189…
- PDB
- 4WV9
- Type
- protein
- Length
- 1,037 residues
- Chains
- 5
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Soluble acetylcholine receptor
- UniProt
- Q8WSF8
- Ligands
- MD4
- Pockets
- 17 · best druggability 0.69
Structure
x-ray diffraction · 5 distinct chains · 11% helix, 50% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Soluble acetylcholine receptor | protein | 206 | 11% helix, 50% strand | Q8WSF8 |
| B | Soluble acetylcholine receptor | protein | 213 | 13% helix, 49% strand | Q8WSF8 |
| C | Soluble acetylcholine receptor | protein | 205 | 10% helix, 51% strand | Q8WSF8 |
| D | Soluble acetylcholine receptor | protein | 203 | 10% helix, 50% strand | Q8WSF8 |
| E | Soluble acetylcholine receptor | protein | 210 | 12% helix, 49% strand | Q8WSF8 |
Ligands and binding sites
- MD4 · (3-exo)-8,8-dimethyl-3-[4-(pyridin-4-yl)-1H-1,2,3-triazol-1-yl]-8-azoniabicyclo[3.2.1]octane · ligand · 2 copies · chains A, B, D, E
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
17 pockets found on a 1 Å grid, 11 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 605 | 0.69 | 0.78 | 67 | empty |
| 2 | 428 | 0.69 | 0.81 | 58 | MD4 |
| 3 | 522 | 0.68 | 0.78 | 53 | MD4 |
| 4 | 541 | 0.65 | 0.76 | 60 | empty |
| 5 | 482 | 0.61 | 0.75 | 44 | empty |
Interfaces
5 interfaces between chains.
- A–E · 1281 Ų buried · 15 hydrogen bonds · protein-protein
- D–E · 1263 Ų buried · 12 hydrogen bonds · protein-protein
- B–C · 1260 Ų buried · 12 hydrogen bonds · protein-protein
- A–B · 1229 Ų buried · 11 hydrogen bonds · protein-protein
- C–D · 1201 Ų buried · 14 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 10 disulfide (disulfide).
Compared structures
- 4WV9 · Crystal structure of acetylcholine binding protein (AChBP) from Aplysia Californica in… · 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 4WV9 · PDBe 4WV9 · UniProt Q8WSF8
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