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Crystal structure of BoNT/A LC with JTH-NB-7239 peptide

X-ray diffraction
2.4Å resolution
PDB entry 3nf3 coloured by chain, front view.
PDB entry 3nf3 coloured by chain, side view.
PDB entry 3nf3 coloured by chain, top view.
Source organism: Clostridium botulinum
Assembly composition:
hetero dimer (preferred)
Entry contents: 2 distinct polypeptide molecules

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Assemblies

Assembly 1 (preferred)
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Assembly Name: BoNT/A and peptide
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Multimeric state: hetero dimer
Accessible surface area: 17951.24 Å2
Buried surface area: 1473.76 Å2
Dissociation area: 650.5 Å2
Dissociation energy (ΔGdiss): 16.23 kcal/mol
Dissociation entropy (TΔSdiss): 6.61 kcal/mol
Symmetry number: 1
PDBe Complex ID: PDB-CPX-163806

Macromolecules

BoNT/A
Chain: A
Length: 425 amino acids
Theoretical weight: 48.7 KDa
Source organism: Clostridium botulinum
Expression system: Escherichia coli
UniProt:
  • Canonical: Q7B8V4 (Residues: 1-420; Coverage: 32%)
Gene names: A, a, boNT, bont, bonta
Pfam: Clostridial neurotoxin zinc protease
InterPro: Botulinum/Tetanus toxin, catalytic chain
CATH: Metalloproteases ("zincins"), catalytic domain like
Botulinum neurotoxin type A in PDB entry 3nf3, assembly 1, front view.
Botulinum neurotoxin type A in PDB entry 3nf3, assembly 1, side view.
Botulinum neurotoxin type A in PDB entry 3nf3, assembly 1, top view.
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JTH-NB72-39 inhibitor
Chain: C
Length: 8 amino acids
Theoretical weight: 951 Da
Source organism: Clostridium botulinum
Expression system: Not provided
JTH-NB72-39 inhibitor in PDB entry 3nf3, assembly 1, front view.
JTH-NB72-39 inhibitor in PDB entry 3nf3, assembly 1, side view.
JTH-NB72-39 inhibitor in PDB entry 3nf3, assembly 1, top view.
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