Brand  (β version)

PDB ID: 4KS6

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Ligands
Code Name Style Show Link
EDO 1,2-ethanediol PoSSuM
GOL Glycerol PoSSuM
PEG Di(hydroxyethyl)ether PoSSuM
PGO S-1,2-propanediol PoSSuM
SO4 Sulfate ion PoSSuM
ZN Zinc ion PoSSuM
Non-standard Residues
Code Name Show
DAR D-arginine
DPN D-phenylalanine
DPP Diaminopropanoic acid
Glycosylation
Code Name Emphasize
Modification
Code Name Show
MPT Beta-mercaptopropionic acid
NH2 Amino group

Structure summary

Code : 4KS6   PDBj   RCSB PDB   PDBe
Header : HYDROLASE/HYDROLASE INHIBITOR
Title : Crystal structure of the catalytic domain of botulinum neurotoxin BoNT/A C134S mutant with covalent inhibitor that modifies Cys-165 causing disorder in 166-174 stretch
Release Data : 2014-06-25
Compound :
mol_id molecule chains synonym
1 Botulinum neurotoxin A light chain A Botulinum neurotoxin type A, BoNT/A, Bontoxilysin-A, BOTOX
ec: 3.4.24.69
fragment: Catalytic domain residues 1-425
mutation: C134S
mol_id molecule chains
2 Peptide inhibitor MPT-DPP-DAR-G-DPN-NH2 B
Source :
mol_id organism_scientific expression_system
1 Clostridium botulinum A  (taxid:441771) Escherichia coli  (taxid:562)
strain: strain Hall / ATCC 3502 / NCTC 13319 / Type A
gene: botA, CBO0806, CLC_0862
expression_system_strain: Rosetta De3
expression_system_vector_type: Plasmid
expression_system_plasmid: pET28a+
mol_id organism_scientific
2 Synthetic construct  (taxid:32630)
synthetic: yes
Authors : Stura, E.A., Vera, L., Guitot, K., Dive, V.
Keywords : Clostridial neurotoxin zinc protease, Peptidase_M27, SNAP 25, covalent inhibition, HYDROLASE-HYDROLASE INHIBITOR complex
Exp. method : X-RAY DIFFRACTION ( 1.93 Å )
Citation :

Covalent modification of the active site cysteine stresses Clostridium botulinum neurotoxin A

Guitot, K.,Vera, L.,Le Roux, L.  et al.
To be Published 

Reaction

Chain : A
UniProt : A5HZZ9 (multiple entry names are found)
Reaction : -