MolNFT v1 · #147833 · protein
Human butyrylcholinesterase in complex with decamethonium
6EP4: “Human butyrylcholinesterase in complex with decamethonium”. X-ray diffraction, 5 ligands (DME, NAG, FUL), 6 pockets (best druggability 0.78). MolNFT v1 #147833 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 6EP4
- Type
- protein
- Length
- 523 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Cholinesterase
- EC
- 3.1.1.8
- UniProt
- P06276
- Ligands
- DME, NAG, FUL, CL, SO4
- Pockets
- 6 · best druggability 0.78
Structure
x-ray diffraction · 1 distinct chain · 37% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Cholinesterase (EC 3.1.1.8) | protein | 523 | 37% helix, 17% strand | P06276 |
Ligands and binding sites
- DME · Decamethonium ion · ligand · chains A
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 8 copies · chains A
- FUL · beta-L-fucopyranose · sugar · 2 copies · chains A
- CL · Chloride ion · ion · 3 copies · chains A
- SO4 · Sulfate ion · ion · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 555 | 0.78 | 0.85 | 44 | DME |
| 2 | 491 | 0.65 | 0.77 | 47 | empty |
| 3 | 67 | 0.42 | 0.80 | 16 | empty |
| 4 | 55 | 0.36 | 0.79 | 13 | empty |
| 5 | 52 | 0.35 | 0.79 | 10 | empty |
Modifications
Observed in the structure: 6 glycan, 3 disulfide (N-glycosylation, disulfide).
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 P06276
- Elsewhere: RCSB PDB 6EP4 · PDBe 6EP4 · UniProt P06276
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