MolNFT v1 · #186114 · protein
Mus musculus acetylcholinesterase in complex with N-(3-(diethylamino) propyl)-4-methyl-3-nitrobenzamide
7R02: “Mus musculus acetylcholinesterase in complex with N-(3-(diethylamino) propyl)-4-methyl-3-nitrobenzamide”. X-ray diffraction, 3 ligands (I62, 9YU, NAG), 14 pockets (best druggability 0.84). MolNFT v1 #186114 on GenesisL1: 3D…
- PDB
- 7R02
- Type
- protein
- Length
- 1,072 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
- I62, 9YU, NAG
- Pockets
- 14 · best druggability 0.84
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 | 39% helix, 18% strand | P21836 |
| B | Acetylcholinesterase (EC 3.1.1.7) | protein | 535 | 38% helix, 18% strand | P21836 |
Ligands and binding sites
- I62 · ~{N}-[(~{E})-3-(diethylamino)prop-2-enyl]-4-methyl-3-nitro-benzamide · ligand · 2 copies · chains A, B
- 9YU · 2-[2-[2-[2-[2-[2-(2-methoxyethoxy) ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol · ligand · chains A, B
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 4 copies · chains A, B
- PG0 · 2-(2-methoxyethoxy)ethanol · additive · 11 copies · chains A, B
- EDO · 1,2-ethanediol · additive · chains A
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 | 288 | 0.84 | 0.94 | 39 | I62 |
| 2 | 305 | 0.81 | 0.92 | 39 | I62 |
| 3 | 153 | 0.67 | 0.87 | 18 | 9YU |
| 4 | 187 | 0.59 | 0.82 | 20 | empty |
| 5 | 178 | 0.58 | 0.81 | 21 | empty |
Interfaces
1 interface between chains.
- A–B · 992 Ų buried · 8 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 7R02 · PDBe 7R02 · UniProt P21836
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