MolNFT v1 · #157905 · protein
Human acetylcholinesterase in complex with reactivator, HLO7
6NEA: “Human acetylcholinesterase in complex with reactivator, HLO7”. X-ray diffraction, 3 ligands (HLO, NAG, FUC), 15 pockets (best druggability 0.77). MolNFT v1 #157905 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 6NEA
- Type
- protein
- Length
- 1,061 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Acetylcholinesterase
- EC
- 3.1.1.7
- UniProt
- P22303
- Ligands
- HLO, NAG, FUC
- Pockets
- 15 · 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 | 533 | 38% helix, 18% strand | P22303 |
| B | Acetylcholinesterase (EC 3.1.1.7) | protein | 528 | 38% helix, 18% strand | P22303 |
Ligands and binding sites
- HLO · 1-[({2,4-bis[(e)-(hydroxyimino)methyl]pyridinium-1-yl}methoxy)methyl]-4-carbamoylpyridinium · ligand · 2 copies · chains A, B
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 8 copies · chains A, B
- FUC · alpha-L-fucopyranose · sugar · 3 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
15 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 302 | 0.77 | 0.89 | 36 | HLO |
| 2 | 337 | 0.77 | 0.87 | 37 | HLO |
| 3 | 458 | 0.64 | 0.77 | 54 | empty |
| 4 | 385 | 0.62 | 0.77 | 36 | empty |
| 5 | 346 | 0.61 | 0.78 | 35 | empty |
Interfaces
1 interface between chains.
- A–B · 396 Ų buried · 4 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 P22303
- Elsewhere: RCSB PDB 6NEA · PDBe 6NEA · UniProt P22303
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