Research workbench
Mus musculus acetylcholinesterase in complex with 7-[(1- benzylpiperidin-3-YL)METHOXY]-3,4-dimethyl-2H-chromen-2-one
Analyse Mus musculus acetylcholinesterase in complex with 7-[(1… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 7QB4
- Type
- protein
- Length
- 1,072 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
- AJ9, TOE, 9YU, NAG
- Pockets
- 14 · 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 | 537 | 38% helix, 17% strand | P21836 |
| B | Acetylcholinesterase (EC 3.1.1.7) | protein | 535 | 38% helix, 19% strand | P21836 |
Ligands and binding sites
- AJ9 · 3,4-dimethyl-7-[[1-(phenylmethyl)piperidin-4-yl]methoxy]chromen-2-one · ligand · 2 copies · chains A, B
- TOE · 2-[2-(2-methoxy-ethoxy)-ethoxy]-ethoxyl · ligand · chains A, B
- 9YU · 2-[2-[2-[2-[2-[2-(2-methoxyethoxy) ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol · ligand · chains A, B
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 3 copies · chains A, B
- PG0 · 2-(2-methoxyethoxy)ethanol · additive · 15 copies · chains A, B
- EDO · 1,2-ethanediol · additive · 3 copies · chains 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, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 231 | 0.77 | 0.90 | 33 | AJ9 |
| 2 | 241 | 0.76 | 0.89 | 33 | AJ9 |
| 3 | 236 | 0.64 | 0.82 | 34 | TOE, 9YU |
| 4 | 180 | 0.58 | 0.81 | 18 | PG0 |
| 5 | 194 | 0.56 | 0.80 | 21 | empty |
Interfaces
1 interface between chains.
- A–B · 964 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 7QB4 · PDBe 7QB4 · UniProt P21836
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