MolNFT v1 · #109460 · protein
Torpedo californica acetylcholinesterase in complex with a tacrine- nicotinamide hybrid inhibitor
4X3C: “Torpedo californica acetylcholinesterase in complex with a tacrine- nicotinamide hybrid inhibitor”. X-ray diffraction, 2 ligands (TNH, NAG), 5 pockets (best druggability 0.75). MolNFT v1 #109460 on GenesisL1: 3D structure, binding…
- PDB
- 4X3C
- Type
- protein
- Length
- 534 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
- TNH, NAG
- Pockets
- 5 · best druggability 0.75
Structure
x-ray diffraction · 1 distinct chain · 38% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Acetylcholinesterase (EC 3.1.1.7) | protein | 534 | 38% helix, 16% strand | P04058 |
Ligands and binding sites
- TNH · N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]pyridine-3-carboxamide · ligand · chains A
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 3 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 338 | 0.75 | 0.86 | 40 | TNH |
| 2 | 339 | 0.57 | 0.76 | 34 | empty |
| 3 | 143 | 0.47 | 0.77 | 20 | empty |
| 4 | 70 | 0.35 | 0.77 | 13 | empty |
| 5 | 50 | 0.33 | 0.78 | 11 | empty |
Modifications
Observed in the structure: 3 disulfide, 2 glycan (disulfide, N-glycosylation).
Compared structures
- 4X3C · Torpedo californica acetylcholinesterase in complex with a tacrine-nicotinamide hybrid… · 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 4X3C · PDBe 4X3C · UniProt P04058
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