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Structure paper

TitleComparison of cocktail versus single soaking experimets
Journal, issue, pagesTo Be Published
Publish dateNov 7, 2016 (structure data deposition date)
AuthorsRadeva, N. / Heine, A. / Klebe, G.
External linksSearch PubMed
MethodsX-ray diffraction
Resolution1.149 Å
Structure data

PDB-5mb0:
Cocktail experiment A: fragments 63, 267, and 291 in complex with Endothiapepsin
Method: X-RAY DIFFRACTION / Resolution: 1.149 Å

Chemicals

ChemComp-DMS:
DIMETHYL SULFOXIDE / DMSO, precipitant*YM

ChemComp-GOL:
GLYCEROL

ChemComp-47V:
2,5-dimethyl-N-(pyridin-4-yl)furan-3-carboxamide

ChemComp-F91:
N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine

ChemComp-F63:
N-methyl-1-[5-(pyridin-3-yloxy)furan-2-yl]methanamine

ChemComp-HOH:
WATER

Source
  • cryphonectria parasitica (chestnut blight fungus)
KeywordsHYDROLASE / fragment cocktail screening / inhibition

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