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Structure paper

TitlePlaying against the odds: scaffold hopping from 3D-fragments
Journal, issue, pagesTo Be Published
Publish dateJan 9, 2017 (structure data deposition date)
AuthorsBrethon, A. / Chantalat, L. / Christin, O. / Clary, L. / Fournier, J.F. / Gastreich, M. / Harris, C. / Pascau, J. / Isabet, T. / Rodeschin, V. ...Brethon, A. / Chantalat, L. / Christin, O. / Clary, L. / Fournier, J.F. / Gastreich, M. / Harris, C. / Pascau, J. / Isabet, T. / Rodeschin, V. / Thoreau, E. / Roche, D.
External linksSearch PubMed
MethodsX-ray diffraction
Resolution2.53 Å
Structure data

PDB-5mtk:
Crystal structure of human Caspase-1 with (3S,6S,10aS)-N-((2S,3S)-2-hydroxy-5-oxotetrahydrofuran-3-yl)-6-(isoquinoline-1-carboxamido)-5-oxodecahydropyrrolo[1,2-a]azocine-3-carboxamide (PGE-3935199)
Method: X-RAY DIFFRACTION / Resolution: 2.53 Å

Chemicals

ChemComp-N7N:
(3~{S})-3-[[(3~{S},6~{S},10~{a}~{S})-6-(isoquinolin-1-ylcarbonylamino)-5-oxidanylidene-2,3,6,7,8,9,10,10~{a}-octahydro-1~{H}-pyrrolo[1,2-a]azocin-3-yl]carbonylamino]-4-oxidanyl-butanoic acid

ChemComp-HOH:
WATER

Source
  • homo sapiens (human)
KeywordsHYDROLASE / caspase-1 / nanomolar inhibitor / inflammatory diseases / sp3 hybridization

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