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TitleDruggable Hot Spots in the Schistosomiasis Cathepsin B1 Target Identified by Functional and Binding Mode Analysis of Potent Vinyl Sulfone Inhibitors.
Journal, issue, pagesAcs Infect Dis., Year 2020
Publish dateJul 13, 2017 (structure data deposition date)
AuthorsJilkova, A. / Rubesova, P. / Fanfrlik, J. / Fajtova, P. / Rezacova, P. / Brynda, J. / Lepsik, M. / Mertlikova-Kaiserova, H. / Emal, C.D. / Renslo, A.R. ...Jilkova, A. / Rubesova, P. / Fanfrlik, J. / Fajtova, P. / Rezacova, P. / Brynda, J. / Lepsik, M. / Mertlikova-Kaiserova, H. / Emal, C.D. / Renslo, A.R. / Roush, W.R. / Horn, M. / Caffrey, C.R. / Mares, M.
External linksAcs Infect Dis. / PubMed:33175511
MethodsX-ray diffraction
Resolution1.55 - 1.91 Å
Structure data

PDB-5ogq:
Structure of cathepsin B1 from Schistosoma mansoni in complex with WRR391 inhibitor
Method: X-RAY DIFFRACTION / Resolution: 1.91 Å

PDB-5ogr:
Structure of cathepsin B1 from Schistosoma mansoni in complex with WRR286 inhibitor
Method: X-RAY DIFFRACTION / Resolution: 1.55 Å

Chemicals

ChemComp-9U8:
ethyl 1-[[(2~{S})-3-(4-hydroxyphenyl)-1-oxidanylidene-1-[[(3~{S})-1-phenyl-5-pyridin-2-ylsulfonyl-pentan-3-yl]amino]propan-2-yl]carbamoyl]piperidine-4-carboxylate

ChemComp-ACT:
ACETATE ION

ChemComp-HOH:
WATER

ChemComp-VS4:
3-[[N-[4-METHYL-PIPERAZINYL]CARBONYL]-PHENYLALANINYL-AMINO]-5-PHENYL-PENTANE-1-SULFONIC ACID BENZYLOXY-AMIDE

Source
  • schistosoma mansoni (invertebrata)
KeywordsHYDROLASE / protease / parasite / inhibitor / vinyl sulfone

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