MolNFT v1 · #19050 · protein
Crystal structure of the mouse acetylcholinesterase-TZ2PA6 anti complex
1Q84: “Crystal structure of the mouse acetylcholinesterase-TZ2PA6 anti complex”. X-ray diffraction, 2 ligands (TZ4, NAG), 13 pockets (best druggability 0.76). MolNFT v1 #19050 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 1Q84
- Type
- protein
- Length
- 1,067 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
- TZ4, NAG
- Pockets
- 13 · best druggability 0.76
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 | 531 | 38% helix, 18% strand | P21836 |
Ligands and binding sites
- TZ4 · 3,8-diamino-6-phenyl-5-[6-[1-[2-[(1,2,3,4-tetrahydro-9-acridinyl)amino]ethyl]-1H-1,2,3-triazol-4-yl]hexyl]-phenanthridinium · ligand · 2 copies · chains A, B
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 2 copies · chains A
- P6G · Hexaethylene glycol · 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 | 294 | 0.76 | 0.88 | 39 | TZ4 |
| 2 | 310 | 0.75 | 0.87 | 41 | TZ4 |
| 3 | 242 | 0.64 | 0.82 | 33 | P6G |
| 4 | 364 | 0.61 | 0.77 | 37 | empty |
| 5 | 333 | 0.57 | 0.76 | 36 | empty |
Interfaces
1 interface between chains.
- A–B · 934 Ų buried · 7 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 6 disulfide, 2 glycan (disulfide, N-glycosylation).
Compared structures
- 1Q84 · Crystal structure of the mouse acetylcholinesterase-TZ2PA6 anti complex · 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 1Q84 · PDBe 1Q84 · UniProt P21836
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