MolNFT v1 · #108411 · protein
Torpedo californica acetylcholinesterase in complex with a tacrine- benzofuran hybrid inhibitor
4W63: “Torpedo californica acetylcholinesterase in complex with a tacrine- benzofuran hybrid inhibitor”. X-ray diffraction, 2 ligands (HTB, NAG), 5 pockets (best druggability 0.85). MolNFT v1 #108411 on GenesisL1: 3D structure, binding…
- PDB
- 4W63
- 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
- HTB, NAG
- Pockets
- 5 · best druggability 0.85
Structure
x-ray diffraction · 1 distinct chain · 38% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Acetylcholinesterase (EC 3.1.1.7) | protein | 534 | 38% helix, 17% strand | P04058 |
Ligands and binding sites
- HTB · N-(1-benzofuran-2-ylmethyl)-N'-(1,2,3,4-tetrahydroacridin-9-yl)heptane-1,7-diamine · ligand · chains A
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 4 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 | 306 | 0.85 | 0.95 | 42 | HTB |
| 2 | 333 | 0.59 | 0.77 | 36 | empty |
| 3 | 109 | 0.44 | 0.77 | 15 | empty |
| 4 | 70 | 0.38 | 0.78 | 16 | empty |
| 5 | 67 | 0.37 | 0.78 | 13 | empty |
Modifications
Observed in the structure: 3 disulfide, 3 glycan (disulfide, N-glycosylation).
Compared structures
- 4W63 · Torpedo californica acetylcholinesterase in complex with a tacrine-benzofuran 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 0.99
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 4W63 · PDBe 4W63 · UniProt P04058
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.