MolNFT v1 · #40771 · protein
Native monoclinic form of torpedo acetylcholinesterase
2J3D: “Native monoclinic form of torpedo acetylcholinesterase”. X-ray diffraction, 2 ligands (NAG, MG), 5 pockets (best druggability 0.77). MolNFT v1 #40771 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 2J3D
- Type
- protein
- Length
- 532 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Acetylcholinesterase
- EC
- 3.1.1.7
- UniProt
- P04058
- Ligands
- NAG, MG
- Pockets
- 5 · best druggability 0.77
Structure
x-ray diffraction · 1 distinct chain · 38% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Acetylcholinesterase (EC 3.1.1.7) | protein | 532 | 38% helix, 16% strand | P04058 |
Ligands and binding sites
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 3 copies · chains A
- MG · Magnesium ion · metal · 5 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 322 | 0.77 | 0.88 | 36 | empty |
| 2 | 342 | 0.59 | 0.77 | 35 | empty |
| 3 | 142 | 0.47 | 0.77 | 18 | empty |
| 4 | 57 | 0.38 | 0.80 | 20 | empty |
| 5 | 54 | 0.35 | 0.79 | 13 | empty |
Modifications
Observed in the structure: 3 disulfide, 3 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 P04058
- Elsewhere: RCSB PDB 2J3D · PDBe 2J3D · UniProt P04058
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