Research workbench
Crystal structure of human acetylcholinesterase inhibited by aged tabun and complexed with fasciculin-II
Analyse Crystal structure of human acetylcholinesterase inhibited by aged tabun and… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 2X8B
- Type
- protein
- Length
- 598 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Acethylcholinesterase; Fasciculin-2
- EC
- 3.1.1.7
- UniProt
- P22303, P0C1Z0
- Ligands
- NAG, CL, UNX, SO4
- Pockets
- 9 · best druggability 0.80
Structure
x-ray diffraction · 2 distinct chains · 34% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Acethylcholinesterase (EC 3.1.1.7) | protein | 537 | 37% helix, 17% strand | P22303 |
| B | Fasciculin-2 | protein | 61 | 0% helix, 44% strand | P0C1Z0 |
Ligands and binding sites
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 2 copies · chains A, B
- CL · Chloride ion · ion · 11 copies · chains A, B
- UNX · Unknown atom or ion · ion · 3 copies · chains A
- SO4 · Sulfate ion · ion · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 143 | 0.80 | 0.97 | 34 | UNX |
| 2 | 335 | 0.58 | 0.76 | 35 | CL |
| 3 | 98 | 0.46 | 0.80 | 21 | UNX |
| 4 | 89 | 0.40 | 0.78 | 19 | empty |
| 5 | 109 | 0.38 | 0.75 | 16 | empty |
Interfaces
1 interface between chains.
- A–B · 1150 Ų buried · 19 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 7 disulfide, 1 glycan, 1 modified (disulfide, N-glycosylation, nonstandard).
Compared structures
- 2X8B · Crystal structure of human acetylcholinesterase inhibited by aged tabun and complexed… · the same entry in another collection · chain A against A, TM-score 1.00
- P22303 · AlphaFold monomer V2.0 prediction for acetylcholinesterase (P22303) · a predicted model of the same protein · chain A against A, TM-score 0.99
- P0C1Z0 · AlphaFold monomer V2.0 prediction for fasciculin-2 (P0C1Z0) · a predicted model of the same protein · chain B against A, TM-score 0.84
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 P22303
- Every structure of UniProt P0C1Z0
- Elsewhere: RCSB PDB 2X8B · PDBe 2X8B · UniProt P22303 · UniProt P0C1Z0
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