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Structure paper

TitleStructures of endothiapepsin-fragment complexes from crystallographic fragment screening using a novel, diverse and affordable 96-compound fragment library.
Journal, issue, pagesActa Crystallogr. ,Sect. F, Vol. 72, Page 346-355, Year 2016
Publish dateFeb 10, 2015 (structure data deposition date)
AuthorsHuschmann, F.U. / Linnik, J. / Sparta, K. / Uhlein, M. / Wang, X. / Metz, A. / Schiebel, J. / Heine, A. / Klebe, G. / Weiss, M.S. / Mueller, U.
External linksActa Crystallogr. ,Sect. F / PubMed:27139825
MethodsX-ray diffraction
Resolution1.03 - 1.439 Å
Structure data

PDB-4y38:
Endothiapepsin in complex with fragment B29
Method: X-RAY DIFFRACTION / Resolution: 1.1 Å

PDB-4y3j:
Endothiapepsin in complex with fragment B30
Method: X-RAY DIFFRACTION / Resolution: 1.31 Å

PDB-4y3y:
Endothiapepsin in complex with fragment B42
Method: X-RAY DIFFRACTION / Resolution: 1.346 Å

PDB-4y48:
Endothiapepsin in complex with fragment B50
Method: X-RAY DIFFRACTION / Resolution: 1.249 Å

PDB-4y4d:
Endothiapepsin in complex with fragment B51
Method: X-RAY DIFFRACTION / Resolution: 1.269 Å

PDB-4y4g:
Endothiapepsin in complex with fragment B53
Method: X-RAY DIFFRACTION / Resolution: 1.439 Å

PDB-4y4j:
Endothiapepsin in complex with fragment B97
Method: X-RAY DIFFRACTION / Resolution: 1.03 Å

PDB-4ze6:
Endothiapepsin in complex with fragment B39
Method: X-RAY DIFFRACTION / Resolution: 1.17 Å

PDB-4zea:
Endothiapepsin in complex with fragment B91
Method: X-RAY DIFFRACTION / Resolution: 1.2 Å

Chemicals

ChemComp-GOL:
GLYCEROL

ChemComp-ACT:
ACETATE ION

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

ChemComp-0A9:
methyl L-phenylalaninate

ChemComp-HOH:
WATER

ChemComp-HIC:
4-METHYL-HISTIDINE

ChemComp-DCL:
2-AMINO-4-METHYL-PENTAN-1-OL

ChemComp-GLY:
GLYCINE

ChemComp-PRO:
PROLINE

ChemComp-CFF:
CAFFEINE / medication*YM

ChemComp-GGB:
L-CANAVANINE

ChemComp-LNR:
L-NOREPINEPHRINE

ChemComp-011:
7-aminoheptanoic acid

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-IMI:
2-IMINOBIOTIN

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

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