MolNFT v1 · #27510 · protein
X-ray structure of di-isopropyl-phosphoro-fluoridate (dfp) inhibited butyrylcholinesterase after aging
1XLU: “X-ray structure of di-isopropyl-phosphoro-fluoridate (dfp) inhibited butyrylcholinesterase after aging”. X-ray diffraction, 5 ligands (ISP, NAG, FUL), 6 pockets (best druggability 0.79). MolNFT v1 #27510 on GenesisL1: 3D structure…
- PDB
- 1XLU
- Type
- protein
- Length
- 524 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Butyrylcholinesterase
- EC
- 3.1.1.8
- UniProt
- P06276
- Ligands
- ISP, NAG, FUL, SO4, CL
- Pockets
- 6 · best druggability 0.79
Structure
x-ray diffraction · 1 distinct chain · 37% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Butyrylcholinesterase (EC 3.1.1.8) | protein | 524 | 37% helix, 17% strand | P06276 |
Ligands and binding sites
- ISP · Phosphorylisopropane · ligand · chains A
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 7 copies · chains A
- FUL · beta-L-fucopyranose · sugar · chains A
- SO4 · Sulfate ion · ion · 3 copies · chains A
- CL · Chloride ion · ion · 2 copies · chains A
- GOL · Glycerol · additive · 4 copies · 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 | 562 | 0.79 | 0.85 | 45 | ISP, GOL |
| 2 | 488 | 0.66 | 0.77 | 43 | GOL |
| 3 | 153 | 0.42 | 0.74 | 27 | empty |
| 4 | 86 | 0.41 | 0.78 | 21 | CL |
| 5 | 64 | 0.39 | 0.80 | 17 | GOL |
Modifications
Observed in the structure: 5 glycan, 3 disulfide, 1 covalent, 1 modified (N-glycosylation, disulfide, covalent ligand, oxidation).
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 1XLU · PDBe 1XLU · UniProt P06276
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