MolNFT v1 · #149460 · protein
Non-aged form of torpedo californica acetylcholinesterase inhibited by nerve agent tabun
6G17: “Non-aged form of torpedo californica acetylcholinesterase inhibited by nerve agent tabun”. X-ray diffraction, 2 ligands (NTJ, NAG), 5 pockets (best druggability 0.78). MolNFT v1 #149460 on GenesisL1: 3D structure, binding sites and…
- PDB
- 6G17
- 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
- NTJ, NAG
- Pockets
- 5 · best druggability 0.78
Structure
x-ray diffraction · 1 distinct chain · 39% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Acetylcholinesterase (EC 3.1.1.7) | protein | 532 | 39% helix, 17% strand | P04058 |
Ligands and binding sites
- NTJ · R-ethyl N,N-dimethylphosphonamidate · ligand · chains A
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 2 copies · chains A
- PEG · Di(hydroxyethyl)ether · additive · 5 copies · chains A
- EDO · 1,2-ethanediol · additive · 3 copies · chains A
- PGE · Triethylene glycol · additive · 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 | 331 | 0.78 | 0.88 | 41 | NTJ, PGE, EDO, PEG |
| 2 | 348 | 0.57 | 0.75 | 34 | empty |
| 3 | 107 | 0.42 | 0.77 | 15 | empty |
| 4 | 61 | 0.38 | 0.79 | 14 | empty |
| 5 | 68 | 0.37 | 0.78 | 20 | empty |
Modifications
Observed in the structure: 3 disulfide, 2 glycan, 1 covalent (disulfide, N-glycosylation, covalent ligand).
Compared structures
- 6G17 · Non-aged form of Torpedo californica acetylcholinesterase inhibited by nerve agent tabun · 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 6G17 · PDBe 6G17 · UniProt P04058
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