MolNFT v1 · #27512 · protein
Diethylphosphorylated butyrylcholinesterase (nonaged) obtained by reaction with echothiophate
1XLW: “Diethylphosphorylated butyrylcholinesterase (nonaged) obtained by reaction with echothiophate”. X-ray diffraction, 6 ligands (DEP, NAG, FUC), 5 pockets (best druggability 0.78). MolNFT v1 #27512 on GenesisL1: 3D structure, binding…
- PDB
- 1XLW
- 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
- DEP, NAG, FUC, FUL, SO4, CL
- Pockets
- 5 · best druggability 0.78
Structure
x-ray diffraction · 1 distinct chain · 38% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Butyrylcholinesterase (EC 3.1.1.8) | protein | 524 | 38% helix, 17% strand | P06276 |
Ligands and binding sites
- DEP · Diethyl phosphonate · ligand · chains A
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 8 copies · chains A
- FUC · alpha-L-fucopyranose · sugar · 2 copies · chains A
- FUL · beta-L-fucopyranose · sugar · chains A
- SO4 · Sulfate ion · ion · 4 copies · chains A
- CL · Chloride ion · ion · 2 copies · chains A
- GOL · Glycerol · additive · 3 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 | 549 | 0.78 | 0.85 | 45 | DEP |
| 2 | 561 | 0.67 | 0.77 | 48 | GOL |
| 3 | 60 | 0.40 | 0.81 | 16 | GOL |
| 4 | 130 | 0.40 | 0.75 | 28 | SO4 |
| 5 | 86 | 0.38 | 0.77 | 22 | CL |
Modifications
Observed in the structure: 6 glycan, 3 disulfide, 1 covalent, 1 modified (N-glycosylation, disulfide, covalent ligand, oxidation).
Compared structures
- 1XLW · Diethylphosphorylated Butyrylcholinesterase (Nonaged) Obtained By Reaction With… · the same entry in another collection · chain A against A, TM-score 1.00
- P06276 · AlphaFold monomer V2.0 prediction for cholinesterase (P06276) · a predicted model of the same protein · chain A against A, TM-score 1.00
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 1XLW · PDBe 1XLW · UniProt P06276
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