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TitleScreening, Growing, and Validation by Catalog: Using Synthetic Intermediates from Natural Product Libraries to Discover Fragments for an Aspartic Protease Through Crystallography
Journal, issue, pagesCrystals, Vol. 14, Page 755-, Year 2024
Publish dateJul 23, 2023 (structure data deposition date)
AuthorsHuschmann, F.U. / Mueller, J. / Metz, A. / Ruf, M. / Senst, J. / Glinca, S. / Schiebel, J. / Heine, A. / Klebe, G.
External linksCrystals / Search PubMed
MethodsX-ray diffraction
Resolution1.2 Å
Structure data

PDB-8pxi:
Crystal structure of Endothiapepsin soaked with FRG283
Method: X-RAY DIFFRACTION / Resolution: 1.2 Å

Chemicals

ChemComp-MPD:
(4S)-2-METHYL-2,4-PENTANEDIOL / precipitant*YM

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

ChemComp-D8V:
4-(2-{[methyl(prop-2-yn-1-yl)amino]methyl}-1,3-thiazol-4-yl)piperidin-4-ol

ChemComp-HOH:
WATER

Source
  • cryphonectria parasitica (chestnut blight fungus)
KeywordsHYDROLASE / Endothiapepsin / ligand complex

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