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Structure paper

TitleEndothiapepsin in complex with an inhibitor based on the Gewald reaction
Journal, issue, pagesTo be Published
Publish dateJul 30, 2011 (structure data deposition date)
AuthorsKoester, H. / Heine, A. / Klebe, G.
External linksSearch PubMed
MethodsX-ray diffraction
Resolution1.27 - 1.3 Å
Structure data

PDB-3t7q:
Endothiapepsin in complex with an inhibitor based on the Gewald reaction
Method: X-RAY DIFFRACTION / Resolution: 1.3 Å

PDB-3t7x:
Endothiapepsin in complex with an inhibitor based on the Gewald reaction
Method: X-RAY DIFFRACTION / Resolution: 1.27 Å

Chemicals

ChemComp-RB4:
ethyl 2-({N-[2-(1H-indol-3-yl)ethyl]glycyl}amino)-4-phenylthiophene-3-carboxylate

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

ChemComp-GOL:
GLYCEROL

ChemComp-ACT:
ACETATE ION

ChemComp-HOH:
WATER

ChemComp-4SH:
N-benzyl-2-[(morpholin-4-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

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

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