Research workbench
Crystal structure of torpedo californica acetylcholinesterase in complex with an (rs)-TACRINE(10)-hupyridone inhibitor.
Analyse Crystal structure of torpedo californica 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
- 1ZGC
- Type
- protein
- Length
- 1,056 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Acetylcholinesterase
- EC
- 3.1.1.7
- UniProt
- P04058
- Ligands
- A2E, NAG
- Pockets
- 11 · best druggability 0.76
Structure
x-ray diffraction · 1 distinct chain · 39% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Acetylcholinesterase (EC 3.1.1.7) | protein | 528 | 39% helix, 18% strand | P04058 |
Ligands and binding sites
- A2E · (5S)-5-{[10-(1,2,3,4-tetrahydroacridin-9-ylamino)decyl]amino}-5,6,7,8-tetrahydroquinolin-2(1H)-one · ligand · 2 copies · chains A, B
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 5 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
11 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 322 | 0.76 | 0.87 | 37 | A2E |
| 2 | 364 | 0.75 | 0.85 | 43 | A2E |
| 3 | 341 | 0.58 | 0.76 | 34 | empty |
| 4 | 336 | 0.58 | 0.76 | 35 | empty |
| 5 | 170 | 0.49 | 0.77 | 17 | empty |
Interfaces
1 interface between chains.
- A–B · 914 Ų buried · 7 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 6 disulfide, 5 glycan (disulfide, N-glycosylation).
Compared structures
- 1ZGC · Crystal Structure of Torpedo Californica Acetylcholinesterase in Complex With an… · the same entry in another collection · chain B against B, TM-score 1.00
- P04058 · AlphaFold monomer V2.0 prediction for acetylcholinesterase (P04058) · 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 P04058
- Elsewhere: RCSB PDB 1ZGC · PDBe 1ZGC · UniProt P04058
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