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Structure paper

TitleSmall molecule metalloprotease inhibitor with in vitro, ex vivo and in vivo efficacy against botulinum neurotoxin serotype A.
Journal, issue, pagesToxicon, Vol. 137, Page 36-47, Year 2017
Publish dateMar 22, 2017 (structure data deposition date)
AuthorsJacobson, A.R. / Adler, M. / Silvaggi, N.R. / Allen, K.N. / Smith, G.M. / Fredenburg, R.A. / Stein, R.L. / Park, J.B. / Feng, X. / Shoemaker, C.B. ...Jacobson, A.R. / Adler, M. / Silvaggi, N.R. / Allen, K.N. / Smith, G.M. / Fredenburg, R.A. / Stein, R.L. / Park, J.B. / Feng, X. / Shoemaker, C.B. / Deshpande, S.S. / Goodnough, M.C. / Malizio, C.J. / Johnson, E.A. / Pellett, S. / Tepp, W.H. / Tzipori, S.
External linksToxicon / PubMed:28698055
MethodsX-ray diffraction
Resolution1.9 - 2.501 Å
Structure data

PDB-5v8p:
Small Molecule Inhibitor ABS-143 Bound to the Botulinum Neurotoxin Serotype A Light Chain
Method: X-RAY DIFFRACTION / Resolution: 2.501 Å

PDB-5v8r:
Small Molecule Inhibitor ABS-143 Bound to the Botulinum Neurotoxin Serotype A Light Chain
Method: X-RAY DIFFRACTION / Resolution: 1.9 Å

PDB-5v8u:
Small Molecule Inhibitor ABS-143 Bound to the Botulinum Neurotoxin Serotype A Light Chain
Method: X-RAY DIFFRACTION / Resolution: 2.05 Å

Chemicals

ChemComp-ZN:
Unknown entry

ChemComp-90G:
N-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-2-sulfanylacetamide

ChemComp-HOH:
WATER

ChemComp-90J:
N-[4-(4-fluorophenyl)-1H-pyrazol-3-yl]-2-sulfanylacetamide

ChemComp-90M:
N-[3-(4-fluorophenyl)-4-methyl-1H-pyrazol-5-yl]-2-sulfanylacetamide

Source
  • clostridium botulinum (bacteria)
KeywordsHYDROLASE/HYDROLASE INHIBITOR / metalloprotease / drug design / HYDROLASE-HYDROLASE INHIBITOR complex

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