MolNFT v1 · #84783 · protein
Torpedo californica acetylcholinesterase inhibition by bisnorcymserine
3ZV7: “Torpedo californica acetylcholinesterase inhibition by bisnorcymserine”. X-ray diffraction, 3 ligands (NHG, NAG, CL), 6 pockets (best druggability 0.77). MolNFT v1 #84783 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 3ZV7
- 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
- NHG, NAG, CL
- Pockets
- 6 · best druggability 0.77
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
- NHG · Bis-noreseroline · ligand · chains A
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 3 copies · chains A
- CL · Chloride ion · ion · 11 copies · chains A
- 1PE · Pentaethylene glycol · additive · chains A
- PEG · Di(hydroxyethyl)ether · additive · chains A
- EDO · 1,2-ethanediol · additive · chains A
- MES · 2-(N-morpholino)-ethanesulfonic acid · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 348 | 0.77 | 0.87 | 38 | 1PE, NHG, CL |
| 2 | 343 | 0.58 | 0.76 | 33 | PEG, CL |
| 3 | 114 | 0.44 | 0.77 | 15 | CL |
| 4 | 80 | 0.40 | 0.78 | 15 | CL |
| 5 | 59 | 0.34 | 0.77 | 14 | empty |
Modifications
Observed in the structure: 3 disulfide, 2 glycan (disulfide, N-glycosylation).
Compared structures
- 3ZV7 · Torpedo californica Acetylcholinesterase Inhibition by Bisnorcymserine · 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 3ZV7 · PDBe 3ZV7 · UniProt P04058
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