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TitleAzanitrile Inhibitors of the SmCB1 Protease Target Are Lethal to Schistosoma mansoni : Structural and Mechanistic Insights into Chemotype Reactivity.
Journal, issue, pagesAcs Infect Dis., Vol. 7, Page 189-201, Year 2021
Publish dateApr 1, 2020 (structure data deposition date)
AuthorsJilkova, A. / Horn, M. / Fanfrlik, J. / Kuppers, J. / Pachl, P. / Rezacova, P. / Lepsik, M. / Fajtova, P. / Rubesova, P. / Chanova, M. ...Jilkova, A. / Horn, M. / Fanfrlik, J. / Kuppers, J. / Pachl, P. / Rezacova, P. / Lepsik, M. / Fajtova, P. / Rubesova, P. / Chanova, M. / Caffrey, C.R. / Gutschow, M. / Mares, M.
External linksAcs Infect Dis. / PubMed:33301315
MethodsX-ray diffraction
Resolution1.29 Å
Structure data

PDB-6yi7:
Structure of cathepsin B1 from Schistosoma mansoni (SmCB1) in complex with an azanitrile inhibitor
Method: X-RAY DIFFRACTION / Resolution: 1.29 Å

Chemicals

ChemComp-ACT:
ACETATE ION

ChemComp-ORW:
1-[(2~{S})-1-[[iminomethyl(methyl)amino]-methyl-amino]-4-methyl-1-oxidanylidene-pentan-2-yl]-3-(phenylmethyl)urea

ChemComp-HOH:
WATER

Source
  • schistosoma mansoni (invertebrata)
KeywordsHYDROLASE / cysteine protease / parasite / inhibitor / azanitrile

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