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TitleFragment Linking and Optimization of Inhibitors of the Aspartic Protease Endothiapepsin: Fragment-Based Drug Design Facilitated by Dynamic Combinatorial Chemistry.
Journal, issue, pagesAngew. Chem. Int. Ed. Engl., Vol. 55, Page 9422-9426, Year 2016
Publish dateJan 4, 2016 (structure data deposition date)
AuthorsMondal, M. / Radeva, N. / Fanlo-Virgos, H. / Otto, S. / Klebe, G. / Hirsch, A.K.
External linksAngew. Chem. Int. Ed. Engl. / PubMed:27400756
MethodsX-ray diffraction
Resolution1.36 Å
Structure data

PDB-5hct:
Endothiapepsin in complex with biacylhydrazone
Method: X-RAY DIFFRACTION / Resolution: 1.36 Å

Chemicals

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

ChemComp-GOL:
GLYCEROL

ChemComp-ACT:
ACETATE ION

ChemComp-61P:
2-amino-N'-{3-[(E)-{2-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]hydrazinylidene}methyl]benzylidene}-3-(1H-indol-2-yl)propanehydrazide (non-preferred name)

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-PG4:
TETRAETHYLENE GLYCOL / precipitant*YM

ChemComp-HOH:
WATER

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

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