MolNFT v1 · #148188 · protein
Torpedo californica ache in complex with indolic multi-target directed ligand
6EZG · Acetylcholinesterase: “Torpedo californica ache in complex with indolic multi-target directed ligand”. X-ray diffraction, 2 ligands (C6K, NAG), 12 pockets (best druggability 0.78). MolNFT v1 #148188 on GenesisL1: 3D structure…
- PDB
- 6EZG
- Type
- protein
- Length
- 1,064 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
- C6K, NAG
- Pockets
- 12 · best druggability 0.78
Structure
x-ray diffraction · 1 distinct chain · 39% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Acetylcholinesterase (EC 3.1.1.7) | protein | 532 | 39% helix, 16% strand | P04058 |
Ligands and binding sites
- C6K · 1-(7-chloranyl-4-methoxy-1~{H}-indol-5-yl)-3-[1-(phenylmethyl)piperidin-4-yl]propan-1-one · ligand · 2 copies · chains A, B
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 4 copies · chains A, B
- PEG · Di(hydroxyethyl)ether · additive · 2 copies · chains B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
12 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 318 | 0.78 | 0.89 | 33 | C6K |
| 2 | 372 | 0.77 | 0.87 | 38 | C6K |
| 3 | 343 | 0.59 | 0.76 | 35 | empty |
| 4 | 363 | 0.59 | 0.76 | 33 | empty |
| 5 | 217 | 0.53 | 0.77 | 23 | empty |
Interfaces
1 interface between chains.
- A–B · 943 Ų buried · 12 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 6 disulfide, 4 glycan (disulfide, N-glycosylation).
Compared structures
- 6EZG · Torpedo californica AChE in complex with indolic multi-target directed ligand · 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 6EZG · PDBe 6EZG · UniProt P04058
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