MolNFT v1 · #1510 · protein
Human acetylcholinesterase complexed with fasciculin-II, glycosylated protein
1B41: “Human acetylcholinesterase complexed with fasciculin-II, glycosylated protein”. X-ray diffraction, 2 ligands (NAG, FUC), 7 pockets (best druggability 0.82). MolNFT v1 #1510 on GenesisL1: 3D structure, binding sites and pockets in…
- PDB
- 1B41
- Type
- protein
- Length
- 592 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, P01403
- Ligands
- NAG, FUC
- Pockets
- 7 · best druggability 0.82
Structure
x-ray diffraction · 2 distinct chains · 33% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Acetylcholinesterase (EC 3.1.1.7) | protein | 531 | 37% helix, 17% strand | P22303 |
| B | Fasciculin-2 | protein | 61 | 0% helix, 44% strand | P01403 |
Ligands and binding sites
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 3 copies · chains A
- FUC · alpha-L-fucopyranose · sugar · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 152 | 0.82 | 0.97 | 33 | empty |
| 2 | 317 | 0.57 | 0.76 | 34 | empty |
| 3 | 76 | 0.46 | 0.82 | 21 | empty |
| 4 | 100 | 0.42 | 0.78 | 24 | empty |
| 5 | 96 | 0.38 | 0.76 | 16 | empty |
Interfaces
1 interface between chains.
- A–B · 1065 Ų buried · 19 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 7 disulfide, 2 glycan (disulfide, N-glycosylation).
Compared structures
- 1B41 · Human acetylcholinesterase complexed with fasciculin-II, glycosylated protein · 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 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 P22303
- Every structure of UniProt P01403
- Elsewhere: RCSB PDB 1B41 · PDBe 1B41 · UniProt P22303 · UniProt P01403
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