MolNFT v1 · #32914 · protein
Torpedo californica acetylcholinesterase in complex with 500MM acetylthiocholine
2C4H: “Torpedo californica acetylcholinesterase in complex with 500MM acetylthiocholine”. X-ray diffraction, 4 ligands (AT3, ACE, NAG), 3 pockets (best druggability 0.75). MolNFT v1 #32914 on GenesisL1: 3D structure, binding sites and…
- PDB
- 2C4H
- Type
- protein
- Length
- 532 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Acetylcholinesterase
- EC
- 3.1.1.7
- UniProt
- P04058
- Ligands
- AT3, ACE, NAG, CL
- Pockets
- 3 · best druggability 0.75
Structure
x-ray diffraction · 1 distinct chain · 39% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Acetylcholinesterase (EC 3.1.1.7) | protein | 532 | 39% helix, 16% strand | P04058 |
Ligands and binding sites
- AT3 · Acetylthiocholine · ligand · 2 copies · chains A
- ACE · Acetyl group · ligand · chains A
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 2 copies · chains A
- CL · Chloride ion · ion · 11 copies · chains A
- PGE · Triethylene glycol · additive · 2 copies · chains A
- ACT · Acetate ion · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 297 | 0.75 | 0.87 | 40 | AT3, ACE, ACT |
| 2 | 352 | 0.60 | 0.77 | 35 | CL |
| 3 | 105 | 0.41 | 0.76 | 18 | CL |
Modifications
Observed in the structure: 3 disulfide, 2 glycan, 1 covalent (disulfide, N-glycosylation, covalent ligand).
Compared structures
- 2C4H · Torpedo californica acetylcholinesterase in complex with 500mM acetylthiocholine · the same entry in another collection · chain A against A, 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 2C4H · PDBe 2C4H · UniProt P04058
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