Research workbench
Crystal structure of recombinant human acetylcholinesterase in complex with fasciculin-2
Analyse Crystal structure of recombinant human acetylcholinesterase in complex with… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4EY8
- Type
- protein
- Length
- 591 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
- NAG, BMA, FUC, SO4
- Pockets
- 8 · best druggability 0.82
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 | 530 | 38% helix, 17% strand | P22303 |
| B | Fasciculin-2 | protein | 61 | 0% helix, 44% strand | P0C1Z0 |
Ligands and binding sites
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 3 copies · chains A
- BMA · beta-D-mannopyranose · sugar
- FUC · alpha-L-fucopyranose · sugar · chains A
- SO4 · Sulfate ion · ion · 4 copies · 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 | 154 | 0.82 | 0.97 | 36 | empty |
| 2 | 332 | 0.58 | 0.77 | 36 | empty |
| 3 | 83 | 0.50 | 0.83 | 18 | empty |
| 4 | 94 | 0.41 | 0.78 | 20 | empty |
| 5 | 124 | 0.40 | 0.75 | 16 | empty |
Interfaces
1 interface between chains.
- A–B · 1145 Ų buried · 17 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 7 disulfide, 2 glycan (disulfide, N-glycosylation).
Compared structures
- 4EY8 · Crystal structure of recombinant human acetylcholinesterase in complex with 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 0.99
- P0C1Z0 · AlphaFold monomer V2.0 prediction for fasciculin-2 (P0C1Z0) · a predicted model of the same protein · chain B against A, TM-score 0.86
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 4EY8 · PDBe 4EY8 · UniProt P22303 · UniProt P0C1Z0
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