MolNFT v1 · #86484 · protein
Mus musculus acetylcholinesterase in complex with 1-(4-chloro-phenyl)- N-(2-diethylamino-ethyl)-methanesulfonamide
4B81: “Mus musculus acetylcholinesterase in complex with 1-(4-chloro-phenyl)…”. X-ray diffraction, 3 ligands (ZN4, NAG, SO4), 13 pockets (best druggability 0.78). MolNFT v1 #86484 on GenesisL1: 3D structure, binding sites and pockets in…
- PDB
- 4B81
- Type
- protein
- Length
- 1,068 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Acetylcholinesterase
- EC
- 3.1.1.7
- UniProt
- P21836
- Ligands
- ZN4, NAG, SO4
- Pockets
- 13 · best druggability 0.78
Structure
x-ray diffraction · 2 distinct chains · 37% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Acetylcholinesterase (EC 3.1.1.7) | protein | 535 | 37% helix, 17% strand | P21836 |
| B | Acetylcholinesterase (EC 3.1.1.7) | protein | 533 | 37% helix, 17% strand | P21836 |
Ligands and binding sites
- ZN4 · 1-(4-chlorophenyl)-N-[2-(diethylamino)ethyl]methanesulfonamide · ligand · 2 copies · chains A, B
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 3 copies · chains A, B
- SO4 · Sulfate ion · ion · 2 copies · chains A, B
- PEG · Di(hydroxyethyl)ether · additive · 8 copies · chains A, B
- P6G · Hexaethylene glycol · additive · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
13 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 316 | 0.78 | 0.89 | 35 | ZN4 |
| 2 | 292 | 0.76 | 0.88 | 37 | ZN4 |
| 3 | 210 | 0.64 | 0.83 | 25 | P6G |
| 4 | 313 | 0.59 | 0.77 | 35 | PEG |
| 5 | 293 | 0.58 | 0.77 | 35 | PEG |
Interfaces
1 interface between chains.
- A–B · 971 Ų buried · 9 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 6 disulfide, 3 glycan (disulfide, N-glycosylation).
Compared structures
- 4B81 · Mus musculus Acetylcholinesterase in complex with 1-(4-Chloro-phenyl)… · the same entry in another collection · chain A against A, TM-score 1.00
- P21836 · AlphaFold monomer V2.0 prediction for acetylcholinesterase (P21836) · a predicted model of the same protein · chain B 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 P21836
- Elsewhere: RCSB PDB 4B81 · PDBe 4B81 · UniProt P21836
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