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Structure paper

TitleCrystallographic Fragment Screening of an Entrire Library
Journal, issue, pagesTo Be Published
Publish dateFeb 10, 2015 (structure data deposition date)
AuthorsFu, K. / Heine, A. / Klebe, G.
External linksSearch PubMed
MethodsX-ray diffraction
Resolution1.482 Å
Structure data

PDB-4y3d:
Endothiapepsin in complex with fragment 321
Method: X-RAY DIFFRACTION / Resolution: 1.482 Å

Chemicals

ChemComp-45N:
N-(1,3-benzodioxol-5-ylmethyl)cyclopentanamine

ChemComp-ACT:
ACETATE ION

ChemComp-GOL:
GLYCEROL

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

ChemComp-HOH:
WATER

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

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