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Crystal Structure of Recombinant Human Acetylcholinesterase Inhibited by (S) Stereoisomer of A-232
Analyse Crystal Structure of Recombinant Human Acetylcholinesterase Inhibited by (S)… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 6NTH
- Type
- protein
- Length
- 1,064 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v2 / PDB Bank
- Contract
- 0xd58B01f6C18086e5202cdC5D7Ad3E41790360102
- Owner
- 0xF4e1AA6f26B7DA48EeAD9B24a97927303eeA07b8
- Resolution
- 2.421
- Source
- Homo sapiens
- Molecule
- Acetylcholinesterase
- EC
- 3.1.1.7
- UniProt
- P22303
- Ligands
- L0S, NAG, FUC
- Pockets
- 15 · best druggability 0.75
Structure
x-ray diffraction · resolution 2.421 · 2 distinct chains · 38% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Acetylcholinesterase (EC 3.1.1.7) | protein | 534 | 37% helix, 17% strand | P22303 |
| B | Acetylcholinesterase (EC 3.1.1.7) | protein | 530 | 38% helix, 17% strand | P22303 |
Ligands and binding sites
- L0S · methyl (R)-N-[(1E)-1-(diethylamino)ethylidene]-P-methylphosphonamidate · ligand · 2 copies · chains A, B
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 8 copies · chains A, B
- FUC · alpha-L-fucopyranose · sugar · 3 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
15 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 233 | 0.75 | 0.89 | 36 | L0S |
| 2 | 245 | 0.72 | 0.87 | 39 | L0S |
| 3 | 394 | 0.62 | 0.77 | 42 | empty |
| 4 | 263 | 0.56 | 0.77 | 35 | empty |
| 5 | 98 | 0.47 | 0.80 | 20 | empty |
Interfaces
1 interface between chains.
- A–B · 370 Ų buried · 1 hydrogen bond · protein-protein
Modifications
Observed in the structure: 6 disulfide, 5 glycan, 2 covalent (disulfide, N-glycosylation, covalent ligand).
Compared structures
- 6NTH · Crystal structure of recombinant human acetylcholinesterase inhibited by (S) stereoisomer… · 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
- Elsewhere: RCSB PDB 6NTH · PDBe 6NTH · UniProt P22303
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