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TitleUse of Crystallography and Molecular Modeling for the Inhibition of the Botulinum Neurotoxin A Protease.
Journal, issue, pagesAcs Med. Chem. Lett., Vol. 12, Page 1318-1324, Year 2021
Publish dateMay 27, 2021 (structure data deposition date)
AuthorsTurner, L.D. / Nielsen, A.L. / Lin, L. / Campedelli, A.J. / Silvaggi, N.R. / Chen, J.S. / Wakefield, A.E. / Allen, K.N. / Janda, K.D.
External linksAcs Med. Chem. Lett. / PubMed:34413962
MethodsX-ray diffraction
Resolution2.03 Å
Structure data

PDB-7n18:
Clostridium botulinum Neurotoxin Serotype A Light Chain Inhibited by a Chiral Hydroxamic Acid
Method: X-RAY DIFFRACTION / Resolution: 2.03 Å

Chemicals

ChemComp-ZN:
Unknown entry

ChemComp-C7I:
(3R)-3-(4-chlorophenyl)-N,5-dihydroxypentanamide

ChemComp-C8I:
(3S)-3-(4-chlorophenyl)-N,5-dihydroxypentanamide

ChemComp-HOH:
WATER

Source
  • clostridium botulinum (bacteria)
KeywordsHYDROLASE/INHIBITOR / Botulinum protease / BoNT/A / inhibitor / HYDROLASE / HYDROLASE-INHIBITOR complex

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