Research workbench
Mus musculus acetylcholinesterase in complex with N-(2-diethylamino- ethyl)-1-(4-fluoro-phenyl)-methanesulfonamide
Analyse Mus musculus acetylcholinesterase in complex with N-(2-diethylamino… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4B80
- Type
- protein
- Length
- 1,071 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
- A36, NAG, SO4
- Pockets
- 14 · best druggability 0.78
Structure
x-ray diffraction · 2 distinct chains · 38% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Acetylcholinesterase (EC 3.1.1.7) | protein | 538 | 37% helix, 18% strand | P21836 |
| B | Acetylcholinesterase (EC 3.1.1.7) | protein | 533 | 39% helix, 18% strand | P21836 |
Ligands and binding sites
- A36 · N-[2-(diethylamino)ethyl]-1-(4-fluorophenyl)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
- EDO · 1,2-ethanediol · additive · 6 copies · chains A, B
- PEG · Di(hydroxyethyl)ether · additive · 6 copies · chains A, B
- PGE · Triethylene glycol · additive · 2 copies · chains A, B
- P4C · O-acetaldehydyl-hexaethylene glycol · additive · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
14 pockets found on a 1 Å grid, 8 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 284 | 0.78 | 0.89 | 34 | A36, EDO |
| 2 | 269 | 0.77 | 0.89 | 38 | A36, PEG |
| 3 | 142 | 0.67 | 0.88 | 17 | P4C |
| 4 | 350 | 0.61 | 0.78 | 32 | empty |
| 5 | 191 | 0.58 | 0.81 | 20 | empty |
Interfaces
1 interface between chains.
- A–B · 963 Ų buried · 8 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 6 disulfide, 3 glycan (disulfide, N-glycosylation).
Compared structures
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 4B80 · PDBe 4B80 · UniProt P21836
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