› 4zjx

X-ray diffraction
1.94Å resolution

Crystal structure of the catalytic domain of botulinum neurotoxin serotype A with a Novel Cyclic Peptide Inhibitor

Released:
DOI: 10.2210/pdb4zjx/pdb
PDB entry 4zjx coloured by chain, front view.
PDB entry 4zjx coloured by chain, side view.
PDB entry 4zjx coloured by chain, top view.
Source organisms:
Entry authors: Kumaran D, Swaminathan S

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-144086 (preferred)
Entry contents:
2 distinct polypeptide molecules
Macromolecules (2 distinct):
Botulinum neurotoxin A light chain Chain: A
Molecule details ›
Chain: A
Length: 432 amino acids
Theoretical weight: 49.69 KDa
Source organism: Clostridium botulinum
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
circular peptide inhibitor Chain: B
Molecule details ›
Chain: B
Length: 9 amino acids
Theoretical weight: 1.01 KDa
Source organism: synthetic construct
Expression system: Not provided

Ligands and Environments

2 bound ligands:
Ligand ZN 1 x ZN
Ligand SO4 3 x SO4
1 modified residue:
Ligand DAB 1 x DAB

Experiments and Validation Details

Entry percentile scores
X-ray source: NSLS BEAMLINE X29A
Spacegroup: P21
Unit cell:
a: 50.889Å b: 66.367Å c: 64.863Å
α: 90° β: 98.51° γ: 90°
R-values:
R R work R free
0.18 0.177 0.229
Expression systems:
  • Escherichia coli BL21(DE3)
  • Not provided

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