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TitleProtonation Effects in Protein-Ligand Complexes - A Case Study of Endothiapepsin and Pepstatin A with Computational and Experimental Methods.
Journal, issue, pagesChemmedchem, Vol. 20, Page e202400953-e202400953, Year 2025
Publish dateAug 12, 2024 (structure data deposition date)
AuthorsVatheuer, H. / Palomino-Hernandez, O. / Muller, J. / Galonska, P. / Glinca, S. / Czodrowski, P.
External linksChemmedchem / PubMed:39806814
MethodsX-ray diffraction
Resolution1.23 Å
Structure data

PDB-9gfy:
Endothiapepsin in complex with pepstatin soaked at pH 7.6
Method: X-RAY DIFFRACTION / Resolution: 1.23 Å

Chemicals

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

ChemComp-1PE:
PENTAETHYLENE GLYCOL / precipitant*YM

ChemComp-HOH:
WATER

Source
  • cryphonectria parasitica (chestnut blight fungus)
  • streptomyces argenteolus subsp. toyonakensis (bacteria)
KeywordsHYDROLASE / Inhibitor / pH / soaking

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