MolNFT v1 · #70370 · protein
Recombinant human acetylcholinesterase
3LII: “Recombinant human acetylcholinesterase”. X-ray diffraction, 2 ligands (NAG, SO4), 13 pockets (best druggability 0.73). MolNFT v1 #70370 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 3LII
- Type
- protein
- Length
- 1,066 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
- NAG, SO4
- Pockets
- 13 · best druggability 0.73
Structure
x-ray diffraction · 2 distinct chains · 36% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Acetylcholinesterase (EC 3.1.1.7) | protein | 534 | 35% helix, 17% strand | P22303 |
| B | Acetylcholinesterase (EC 3.1.1.7) | protein | 532 | 37% helix, 18% strand | P22303 |
Ligands and binding sites
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 4 copies · chains A, B
- SO4 · Sulfate ion · ion · 9 copies · 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, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 253 | 0.73 | 0.87 | 36 | SO4 |
| 2 | 218 | 0.73 | 0.88 | 37 | empty |
| 3 | 360 | 0.61 | 0.77 | 35 | empty |
| 4 | 341 | 0.59 | 0.77 | 37 | empty |
| 5 | 207 | 0.57 | 0.80 | 22 | SO4 |
Interfaces
1 interface between chains.
- A–B · 1080 Ų buried · 8 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 4 disulfide, 2 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 3LII · PDBe 3LII · UniProt P22303
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