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Structure paper

TitleEndothiapepsin in complex with an azepin derivative
Journal, issue, pagesTo be Published
Publish dateJul 28, 2011 (structure data deposition date)
AuthorsKoester, H. / Heine, A. / Diederich, W.E. / Klebe, G.
External linksSearch PubMed
MethodsX-ray diffraction
Resolution1.32 Å
Structure data

PDB-3t6i:
Endothiapepsin in complex with an azepin derivative
Method: X-RAY DIFFRACTION / Resolution: 1.32 Å

Chemicals

ChemComp-NC8:
(3R)-3-({(4-aminobenzyl)[(4-aminophenyl)acetyl]amino}methyl)-5-{[(4-bromobenzoyl)oxy]methyl}-2,3,4,7-tetrahydro-1H-azepinium

ChemComp-NC9:
(3R)-3-({(4-aminobenzyl)[(4-aminophenyl)acetyl]amino}methyl)-5-(hydroxymethyl)-2,3,4,7-tetrahydro-1H-azepinium

ChemComp-Z82:
4-bromobenzoic acid

ChemComp-GOL:
GLYCEROL

ChemComp-SO4:
SULFATE ION

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

ChemComp-CL:
Unknown entry

ChemComp-HOH:
WATER

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

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