Research workbench
Mus musculus acetylcholinesterase in complex with 7-[(4- {[BENZYL(METHYL)AMINO]METHYL}BENZYL)OXY]-4-(hydroxymethyl)-2H- chromen-2-one
Analyse Mus musculus acetylcholinesterase in complex with 7-[(4… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 7QAK
- 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
- 5IK, TOE, P15, NAG
- Pockets
- 13 · best druggability 0.83
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, 18% strand | P21836 |
| B | Acetylcholinesterase (EC 3.1.1.7) | protein | 535 | 38% helix, 18% strand | P21836 |
Ligands and binding sites
- 5IK · 4-(hydroxymethyl)-7-[[4-[[methyl-(phenylmethyl) amino]methyl]phenyl]methoxy]chromen-2-one · ligand · 2 copies · chains A, B
- TOE · 2-[2-(2-methoxy-ethoxy)-ethoxy]-ethoxyl · ligand · chains A, B
- P15 · 2,5,8,11,14,17-hexaoxanonadecan-19-ol · ligand · chains A, B
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 4 copies · chains A, B
- PG0 · 2-(2-methoxyethoxy)ethanol · additive · 12 copies · chains A, B
- EDO · 1,2-ethanediol · additive · chains A
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 | 290 | 0.83 | 0.94 | 43 | 5IK |
| 2 | 286 | 0.82 | 0.93 | 42 | 5IK |
| 3 | 148 | 0.66 | 0.87 | 18 | P15 |
| 4 | 176 | 0.56 | 0.81 | 18 | empty |
| 5 | 162 | 0.56 | 0.81 | 22 | empty |
Interfaces
1 interface between chains.
- A–B · 944 Ų buried · 10 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 6 disulfide, 4 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 7QAK · PDBe 7QAK · UniProt P21836
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