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Crystal structure of the catalytic domain of botulinum neurotoxin BoNT/A wild-type

X-ray diffraction
1.87Å resolution
PDB entry 4ej5 coloured by chain, front view.
PDB entry 4ej5 coloured by chain, side view.
PDB entry 4ej5 coloured by chain, top view.
Source organism: Clostridium botulinum
Assembly composition:
monomeric (preferred)
Entry contents: 1 distinct polypeptide molecule

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Assemblies

Assembly 1 (preferred)
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Assembly Name: Botulinum neurotoxin A light chain
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Multimeric state: monomeric
Accessible surface area: 18975.55 Å2
Buried surface area: 1458.55 Å2
Dissociation area: 75.62 Å2
Dissociation energy (ΔGdiss): -2.62 kcal/mol
Dissociation entropy (TΔSdiss): -0.18 kcal/mol
Symmetry number: 1
PDBe Complex ID: PDB-CPX-144070
Monomeric assembly 1 of PDB entry 4ej5 coloured by chemically distinct molecules, front view.
Monomeric assembly 1 of PDB entry 4ej5 coloured by chemically distinct molecules, side view.
Monomeric assembly 1 of PDB entry 4ej5 coloured by chemically distinct molecules, top view.
    Assembly 1
Confidence : 95%
No. subunits : 1
Symmetry : None
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3DComplex & QSbio predictionx
No. subunits : 1
Symmetry : None
Evidence : This biological assembly agrees with the prediction of both PISA & EPPIC

Macromolecules

Botulinum neurotoxin A light chain
Chain: A
Length: 445 amino acids
Theoretical weight: 50.91 KDa
Source organism: Clostridium botulinum
Expression system: Escherichia coli
UniProt:
  • Canonical: P0DPI1 (Residues: 1-425; Coverage: 33%)
Gene names: CBO0806, CLC_0862, bna, botA
Pfam: Clostridial neurotoxin zinc protease
InterPro:
CATH: Metalloproteases ("zincins"), catalytic domain like
Botulinum neurotoxin A light chain in PDB entry 4ej5, assembly 1, front view.
Botulinum neurotoxin A light chain in PDB entry 4ej5, assembly 1, side view.
Botulinum neurotoxin A light chain in PDB entry 4ej5, assembly 1, top view.
PDBe-KB: UniProt Coverage View: P0DPI1  
144550100150200250300350400
 
200400
UniProt
P0DPI1
PRO_0000308906
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Secondary structure
Flexibility predictions
Early folding residue predictions
Ligand binding sites
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