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Structure paper

TitlePeptide inhibitors of botulinum neurotoxin serotype A: design, inhibition, cocrystal structures, structure-activity relationship and pharmacophore modeling.
Journal, issue, pagesActa Crystallogr. ,Sect. D, Vol. 68, Page 511-520, Year 2012
Publish dateFeb 26, 2011 (structure data deposition date)
AuthorsKumar, G. / Kumaran, D. / Ahmed, S.A. / Swaminathan, S.
External linksActa Crystallogr. ,Sect. D / PubMed:22525749
MethodsX-ray diffraction
Resolution1.5 - 1.6 Å
Structure data

PDB-3qw5:
Crystal structure of the protease domain of Botulinum Neurotoxin Serotype A with a peptide inhibitor RRGF
Method: X-RAY DIFFRACTION / Resolution: 1.6 Å

PDB-3qw6:
Crystal structure of the protease domain of Botulinum Neurotoxin Serotype A with a peptide inhibitor RYGC
Method: X-RAY DIFFRACTION / Resolution: 1.6 Å

PDB-3qw7:
Crystal structure of the protease domain of Botulinum Neurotoxin Serotype A with a peptide inhibitor RRFC
Method: X-RAY DIFFRACTION / Resolution: 1.5 Å

PDB-3qw8:
Crystal structure of the protease domain of Botulinum Neurotoxin Serotype A with a peptide inhibitor CRGC
Method: X-RAY DIFFRACTION / Resolution: 1.6 Å

Chemicals

ChemComp-ZN:
Unknown entry

ChemComp-SO4:
SULFATE ION

ChemComp-HOH:
WATER

ChemComp-NA:
Unknown entry

ChemComp-EDO:
1,2-ETHANEDIOL

Source
  • clostridium botulinum (bacteria)
KeywordsHYDROLASE/HYDROLASE INHIBITOR / endopeptidase / syntaxin / bio-warfare agent / membrane / metal-binding / metalloprotease / protease / secreted / transmembrane / SNAP25 / HYDROLASE-HYDROLASE INHIBITOR complex

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