Research workbench
Human acetylcholinesterase in complex with huprine W and fasciculin 2
Analyse Human acetylcholinesterase in complex with huprine W and fasciculin 2 in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4BDT
- Type
- protein
- Length
- 624 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Acetylcholinesterase; Fasciculin-2
- EC
- 3.1.1.7
- UniProt
- P22303, P0C1Z0
- Ligands
- HUW, NAG, FUL, CL, SO4
- Pockets
- 8 · best druggability 0.81
Structure
x-ray diffraction · 2 distinct chains · 34% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Acetylcholinesterase (EC 3.1.1.7) | protein | 563 | 38% helix, 17% strand | P22303 |
| B | Fasciculin-2 | protein | 61 | 0% helix, 44% strand | P0C1Z0 |
Ligands and binding sites
- HUW · Huprine W · ligand · chains A
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 2 copies · chains A
- FUL · beta-L-fucopyranose · sugar · chains A
- CL · Chloride ion · ion · 10 copies · chains A
- SO4 · Sulfate ion · ion · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 177 | 0.81 | 0.96 | 32 | HUW |
| 2 | 359 | 0.61 | 0.77 | 34 | empty |
| 3 | 112 | 0.44 | 0.78 | 18 | empty |
| 4 | 82 | 0.42 | 0.79 | 19 | empty |
| 5 | 96 | 0.40 | 0.77 | 16 | empty |
Interfaces
1 interface between chains.
- A–B · 1113 Ų buried · 14 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 7 disulfide, 1 glycan (disulfide, N-glycosylation).
Compared structures
- 4BDT · Human acetylcholinesterase in complex with huprine W and fasciculin 2 · the same entry in another collection · chain A against A, TM-score 1.00
- P22303 · AlphaFold monomer V2.0 prediction for acetylcholinesterase (P22303) · a predicted model of the same protein · chain A against A, TM-score 0.98
- P0C1Z0 · AlphaFold monomer V2.0 prediction for fasciculin-2 (P0C1Z0) · a predicted model of the same protein · chain B against A, TM-score 0.84
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 P22303
- Every structure of UniProt P0C1Z0
- Elsewhere: RCSB PDB 4BDT · PDBe 4BDT · UniProt P22303 · UniProt P0C1Z0
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