› 3qw8

X-ray diffraction
1.6Å resolution

Crystal structure of the protease domain of Botulinum Neurotoxin Serotype A with a peptide inhibitor CRGC

Released:
DOI: 10.2210/pdb3qw8/pdb
PDB entry 3qw8 coloured by chain, front view.
PDB entry 3qw8 coloured by chain, side view.
PDB entry 3qw8 coloured by chain, top view.
Source organism: Clostridium botulinum A str. Hall
Primary publication:
Peptide inhibitors of botulinum neurotoxin serotype A: design, inhibition, cocrystal structures, structure-activity relationship and pharmacophore modeling.
Kumar G, Kumaran D, Ahmed SA, Swaminathan S
Acta Crystallogr D Biol Crystallogr 68 511-20 (2012)
PMID: 22525749

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:
Biological process:
Cellular component:
  • not assigned
Sequence domain:

Structure analysis Details

Assembly composition:
hetero dimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-144083 (preferred)
Entry contents:
2 distinct polypeptide molecules
Macromolecules (2 distinct):
Botulinum neurotoxin A light chain Chain: A
Molecule details ›
Chain: A
Length: 430 amino acids
Theoretical weight: 49.42 KDa
Source organism: Clostridium botulinum A str. Hall
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: P0DPI1 (Residues: 1-424; Coverage: 33%)
Gene names: CBO0806, CLC_0862, bna, botA
Sequence domains: Clostridial neurotoxin zinc protease
Structure domains: Metalloproteases ("zincins"), catalytic domain like
inhibitory peptide CRGC Chain: B
Molecule details ›
Chain: B
Length: 5 amino acids
Theoretical weight: 437 Da
Source organism: Clostridium botulinum A str. Hall
Expression system: Not provided

Ligands and Environments

4 bound ligands:
Ligand ZN 1 x ZN
Ligand SO4 3 x SO4
Ligand NA 1 x NA
Ligand EDO 1 x EDO
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: NSLS BEAMLINE X29A
Spacegroup: P21
Unit cell:
a: 50.668Å b: 66.278Å c: 64.768Å
α: 90° β: 98.42° γ: 90°
R-values:
R R work R free
0.199 0.199 0.217
Expression systems:
  • Escherichia coli BL21(DE3)
  • Not provided

Quick links

Citations

2 review citations

Cargo-delivery platforms for targeted delivery of inhibitor cargos against botulism.
Wilson et al. (2014)
1 more