MolNFT v1 · #86486 · protein
Mus musculus acetylcholinesterase in complex with N-(2-diethylamino- ethyl)-3-methoxy-benzenesulfonamide
4B83: “Mus musculus acetylcholinesterase in complex with N-(2-diethylamino- ethyl)-3-methoxy-benzenesulfonamide”. X-ray diffraction, 3 ligands (B3V, NAG, SO4), 16 pockets (best druggability 0.78). MolNFT v1 #86486 on GenesisL1: 3D…
- PDB
- 4B83
- Type
- protein
- Length
- 1,069 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
- B3V, NAG, SO4
- Pockets
- 16 · best druggability 0.78
Structure
x-ray diffraction · 2 distinct chains · 39% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Acetylcholinesterase (EC 3.1.1.7) | protein | 536 | 39% helix, 18% strand | P21836 |
| B | Acetylcholinesterase (EC 3.1.1.7) | protein | 533 | 38% helix, 19% strand | P21836 |
Ligands and binding sites
- B3V · N-[2-(diethylamino)ethyl]-3-methoxy-benzenesulfonamide · ligand · 4 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
- EDO · 1,2-ethanediol · additive · 12 copies · chains A, B
- PEG · Di(hydroxyethyl)ether · additive · 3 copies · chains A, B
- PE8 · 3,6,9,12,15,18,21-heptaoxatricosane-1,23-diol · additive · chains A, B
- PG4 · Tetraethylene glycol · additive · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
16 pockets found on a 1 Å grid, 8 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 305 | 0.78 | 0.89 | 33 | B3V |
| 2 | 309 | 0.77 | 0.88 | 38 | B3V |
| 3 | 144 | 0.68 | 0.88 | 18 | PE8 |
| 4 | 184 | 0.58 | 0.81 | 19 | empty |
| 5 | 290 | 0.57 | 0.77 | 34 | empty |
Interfaces
1 interface between chains.
- A–B · 969 Ų buried · 10 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 6 disulfide, 3 glycan (disulfide, N-glycosylation).
Compared structures
- 4B83 · Mus musculus Acetylcholinesterase in complex with N-(2-Diethylamino… · 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 4B83 · PDBe 4B83 · UniProt P21836
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