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Structure paper

TitleA False-Positive Screening Hit in Fragment-Based Lead Discovery: Watch out for the Red Herring.
Journal, issue, pagesAngew. Chem. Int. Ed. Engl., Vol. 56, Page 1908-1913, Year 2017
Publish dateSep 19, 2016 (structure data deposition date)
AuthorsCramer, J. / Schiebel, J. / Wulsdorf, T. / Grohe, K. / Najbauer, E.E. / Ehrmann, F.R. / Radeva, N. / Zitzer, N. / Linne, U. / Linser, R. ...Cramer, J. / Schiebel, J. / Wulsdorf, T. / Grohe, K. / Najbauer, E.E. / Ehrmann, F.R. / Radeva, N. / Zitzer, N. / Linne, U. / Linser, R. / Heine, A. / Klebe, G.
External linksAngew. Chem. Int. Ed. Engl. / PubMed:28097765
MethodsX-ray diffraction
Resolution1.03 - 1.249 Å
Structure data

PDB-5lwr:
Endothiapepsin in complex with a derivative of fragment 177
Method: X-RAY DIFFRACTION / Resolution: 1.249 Å

PDB-5lws:
Endothiapepsin in complex with fragment 177 and a derivative thereof
Method: X-RAY DIFFRACTION / Resolution: 1.03 Å

PDB-5lwt:
Endothiapepsin in complex with a methoxylated derivative of fragment 177
Method: X-RAY DIFFRACTION / Resolution: 1.069 Å

PDB-5lwu:
Structure resulting from an endothiapepsin crystal soaked with a dimeric derivative of fragment 177
Method: X-RAY DIFFRACTION / Resolution: 1.109 Å

Chemicals

ChemComp-7B2:
4-[12-[(1-chloranyl-5,6,7-trimethyl-pyrrolo[3,4-d]pyridazin-3-ium-3-yl)methyl]-10,11-dimethyl-3,4,6,7,11-pentazatricyclo[7.3.0.0^{2,6}]dodeca-1(12),2,4,7,9-pentaen-5-yl]-1,2,5-trimethyl-pyrrole-3-carbaldehyde

ChemComp-GOL:
GLYCEROL

ChemComp-ACT:
ACETATE ION

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

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-HOH:
WATER

ChemComp-7B4:
4-chloranyl-5,6,7-trimethyl-pyrrolo[3,4-d]pyridazine

ChemComp-TFA:
trifluoroacetic acid

ChemComp-7B3:
4-methoxy-5,6,7-trimethyl-pyrrolo[3,4-d]pyridazine

Source
  • cryphonectria parasitica (chestnut blight fungus)
KeywordsHYDROLASE / fragment screening / aspartic protease / inhibition / reactivity

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