Research workbench
Mus musculus acetylcholinesterase in complex with N-(2-(diethylamino) ethyl)-1-(4-(TRIFLUOROMETHYL)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
- 6TD2
- 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
- N2K, ETE, NAG
- Pockets
- 13 · best druggability 0.77
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 | 536 | 38% helix, 18% strand | P21836 |
| B | Acetylcholinesterase (EC 3.1.1.7) | protein | 532 | 38% helix, 18% strand | P21836 |
Ligands and binding sites
- N2K · ~{N}-[2-(diethylamino)ethyl]-1-[4-(trifluoromethyl) phenyl]methanesulfonamide · ligand · 2 copies · chains A, B
- ETE · 2-{2-[2-2-(methoxy-ethoxy)-ethoxy]-ethoxy}-ethanol · ligand · chains A, B
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 2 copies · chains A
- EDO · 1,2-ethanediol · additive · 6 copies · chains A, B
- PG0 · 2-(2-methoxyethoxy)ethanol · additive · 5 copies · chains A, B
- PE4 · 2-{2-[2-(2-{2-[2-(2-ethoxy-ethoxy)-ethoxy]-ethoxy}-ethoxy)-ethoxy]-ethoxy}-ethanol · 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 | 299 | 0.77 | 0.88 | 35 | N2K, EDO |
| 2 | 293 | 0.76 | 0.88 | 39 | N2K |
| 3 | 144 | 0.65 | 0.86 | 18 | PE4 |
| 4 | 354 | 0.62 | 0.78 | 38 | EDO |
| 5 | 196 | 0.58 | 0.80 | 21 | empty |
Interfaces
1 interface between chains.
- A–B · 924 Ų buried · 8 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 6 disulfide, 2 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 6TD2 · PDBe 6TD2 · UniProt P21836
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