MolNFT v1 · #54623 · protein
Crystal structure of the mache-Y337A mutant in complex with soaked TZ2PA6 anti-syn inhibitors
2XUQ · Acetylcholinesterase: “Crystal structure of the mache-Y337A mutant in complex with soaked TZ2PA6 anti-syn inhibitors”. X-ray diffraction, 1 ligand (TZ4), 14 pockets (best druggability 0.80). MolNFT v1 #54623 on GenesisL1: 3D…
- PDB
- 2XUQ
- 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
- TZ4
- Pockets
- 14 · best druggability 0.80
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 | 37% helix, 17% strand | P21836 |
| B | Acetylcholinesterase (EC 3.1.1.7) | protein | 532 | 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
- P6G · 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, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 444 | 0.80 | 0.88 | 50 | TZ4 |
| 2 | 484 | 0.79 | 0.86 | 46 | TZ4 |
| 3 | 166 | 0.68 | 0.87 | 19 | P6G |
| 4 | 340 | 0.60 | 0.77 | 34 | empty |
| 5 | 315 | 0.59 | 0.77 | 32 | empty |
Interfaces
1 interface between chains.
- A–B · 931 Ų buried · 10 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 6 disulfide (disulfide).
Compared structures
- 2XUQ · CRYSTAL STRUCTURE OF the MACHE-Y337A mutant in complex with soaked TZ2PA6 ANTI-SYN… · 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 2XUQ · PDBe 2XUQ · UniProt P21836
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