MolNFT v1 · #99334 · protein
Structure of human acetylcholinesterase in complex with territrem B
4M0F: “Structure of human acetylcholinesterase in complex with territrem B”. X-ray diffraction, 4 ligands (1YK, NAG, FUC), 11 pockets (best druggability 0.78). MolNFT v1 #99334 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 4M0F
- Type
- protein
- Length
- 1,065 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
- 1YK, NAG, FUC, NO3
- Pockets
- 11 · best druggability 0.78
Structure
x-ray diffraction · 2 distinct chains · 37% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Acetylcholinesterase (EC 3.1.1.7) | protein | 530 | 38% helix, 18% strand | P22303 |
| B | Acetylcholinesterase (EC 3.1.1.7) | protein | 535 | 37% helix, 17% strand | P22303 |
Ligands and binding sites
- 1YK · territrem B · ligand · 2 copies · chains A, B
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 5 copies · chains A, B
- FUC · alpha-L-fucopyranose · sugar · 2 copies · chains A, B
- NO3 · Nitrate ion · ion · 2 copies · chains B, A
- EDO · 1,2-ethanediol · additive · 3 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
11 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 299 | 0.78 | 0.89 | 37 | 1YK |
| 2 | 321 | 0.78 | 0.88 | 37 | 1YK |
| 3 | 369 | 0.60 | 0.77 | 33 | empty |
| 4 | 337 | 0.60 | 0.77 | 38 | empty |
| 5 | 175 | 0.57 | 0.81 | 24 | NO3 |
Interfaces
1 interface between chains.
- A–B · 1013 Ų buried · 11 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 6 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 P22303
- Elsewhere: RCSB PDB 4M0F · PDBe 4M0F · UniProt P22303
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