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Structure paper

TitleStructure-based design of inhibitors of the aspartic protease endothiapepsin by exploiting dynamic combinatorial chemistry.
Journal, issue, pagesAngew. Chem. Int. Ed. Engl., Vol. 53, Page 3259-3263, Year 2014
Publish dateMay 22, 2013 (structure data deposition date)
AuthorsMondal, M. / Radeva, N. / Koster, H. / Park, A. / Potamitis, C. / Zervou, M. / Klebe, G. / Hirsch, A.K.
External linksAngew. Chem. Int. Ed. Engl. / PubMed:24532096
MethodsX-ray diffraction
Resolution1.251 - 1.73 Å
Structure data

PDB-4kup:
Endothiapepsin in complex with 20mM acylhydrazone inhibitor
Method: X-RAY DIFFRACTION / Resolution: 1.311 Å

PDB-4lbt:
Endothiapepsin in complex with 100mM acylhydrazone inhibitor
Method: X-RAY DIFFRACTION / Resolution: 1.251 Å

PDB-4lhh:
Endothiapepsin in complex with 2mM acylhydrazone inhibitor
Method: X-RAY DIFFRACTION / Resolution: 1.73 Å

Chemicals

ChemComp-1TZ:
(2S)-2-azanyl-3-(3H-indol-3-yl)-N-[(E)-(2,4,6-trimethylphenyl)methylideneamino]propanamide

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

ChemComp-GOL:
GLYCEROL

ChemComp-ACT:
ACETATE ION

ChemComp-HOH:
WATER

Source
  • cryphonectria parasitica (chestnut blight fungus)
KeywordsHYDROLASE/HYDROLASE INHIBITOR / Hydrolase / Aspartic protease / HYDROLASE-HYDROLASE INHIBITOR complex

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