3ds9

X-ray diffraction
1.76Å resolution

A potent peptidomimetic inhibitor of botulinum neurotoxin serotype A has a very different conformation than SNAP-25 substrate

Released:

Function and Biology Details

Reaction catalysed:
Limited hydrolysis of proteins of the neuroexocytosis apparatus, synaptobrevin (also known as neuronal vesicle-associated membrane protein, VAMP), synaptosome-associated protein of 25 kDa (SNAP25) or syntaxin. No detected action on small molecule substrates.
Biochemical function:
  • not assigned
Biological process:
  • not assigned
Cellular component:
  • not assigned

Structure analysis Details

Assembly composition:
hetero dimer (preferred)
PDBe Complex ID:
PDB-CPX-534576 (preferred)
Entry contents:
2 distinct polypeptide molecules
Macromolecules (2 distinct):
Botulinum neurotoxin A light chain Chain: A
Molecule details ›
Chain: A
Length: 417 amino acids
Theoretical weight: 47.78 KDa
Source organism: Clostridium botulinum
Expression system: Escherichia coli
octapeptide I1 inhibitor Chain: B
Molecule details ›
Chain: B
Length: 8 amino acids
Theoretical weight: 1.13 KDa
Source organism: Synthetic construct
Expression system: Not provided

Ligands and Environments

2 bound ligands:
2 modified residues:

Experiments and Validation Details

Entry percentile scores
X-ray source: SSRL BEAMLINE BL9-1
Spacegroup: P21212
Unit cell:
a: 58.799Å b: 189.205Å c: 42.303Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.215 0.213 0.248
Expression systems:
  • Escherichia coli
  • Not provided