MolNFT v1 · #186104 · protein
Mus musculus acetylcholinesterase in complex with 2-((hydroxyimino) methyl)-1-(5-(4-methyl-3-NITROBENZAMIDO)PENTYL)PYRIDINIUM
7QYN: “Mus musculus acetylcholinesterase in complex with 2-((hydroxyimino)…”. X-ray diffraction, 5 ligands (I1X, TOE, P15), 14 pockets (best druggability 0.83). MolNFT v1 #186104 on GenesisL1: 3D structure, binding sites and pockets in…
- PDB
- 7QYN
- Type
- protein
- Length
- 1,070 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
- I1X, TOE, P15, NAG, CL
- Pockets
- 14 · best druggability 0.83
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 | 537 | 37% helix, 18% strand | P21836 |
| B | Acetylcholinesterase (EC 3.1.1.7) | protein | 533 | 38% helix, 18% strand | P21836 |
Ligands and binding sites
- I1X · 4-methyl-3-nitro-~{N}-[(2~{E},4~{E})-5-[2-[(oxidanylamino)methyl]pyridin-1-yl]penta-2,4-dienyl]benzamide · ligand · 2 copies · chains A, B
- TOE · 2-[2-(2-methoxy-ethoxy)-ethoxy]-ethoxyl · ligand · 2 copies · chains B, A
- P15 · 2,5,8,11,14,17-hexaoxanonadecan-19-ol · ligand · chains A, B
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 4 copies · chains A, B
- CL · Chloride ion · ion · chains B
- PG0 · 2-(2-methoxyethoxy)ethanol · additive · 11 copies · 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 | 249 | 0.83 | 0.95 | 32 | I1X |
| 2 | 267 | 0.82 | 0.94 | 37 | I1X |
| 3 | 218 | 0.64 | 0.83 | 31 | TOE, P15 |
| 4 | 180 | 0.58 | 0.81 | 18 | empty |
| 5 | 186 | 0.56 | 0.80 | 22 | PG0 |
Interfaces
1 interface between chains.
- A–B · 996 Ų buried · 10 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 P21836
- Elsewhere: RCSB PDB 7QYN · PDBe 7QYN · UniProt P21836
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.