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TitleImprovement of Aglycone pi-Stacking Yields Nanomolar to Sub-nanomolar FimH Antagonists.
Journal, issue, pagesChemmedchem, Vol. 14, Page 749-757, Year 2019
Publish dateMar 23, 2018 (structure data deposition date)
AuthorsSchonemann, W. / Cramer, J. / Muhlethaler, T. / Fiege, B. / Silbermann, M. / Rabbani, S. / Datwyler, P. / Zihlmann, P. / Jakob, R.P. / Sager, C.P. ...Schonemann, W. / Cramer, J. / Muhlethaler, T. / Fiege, B. / Silbermann, M. / Rabbani, S. / Datwyler, P. / Zihlmann, P. / Jakob, R.P. / Sager, C.P. / Smiesko, M. / Schwardt, O. / Maier, T. / Ernst, B.
External linksChemmedchem / PubMed:30710416
MethodsX-ray diffraction
Resolution2.1 - 2.2 Å
Structure data

PDB-6g2r:
Crystal structure of FimH in complex with a tetraflourinated biphenyl alpha D-mannoside
Method: X-RAY DIFFRACTION / Resolution: 2.1 Å

PDB-6g2s:
Crystal structure of FimH in complex with a pentaflourinated biphenyl alpha D-mannoside
Method: X-RAY DIFFRACTION / Resolution: 2.2 Å

Chemicals

ChemComp-EJK:
4-[3-chloranyl-4-[(2~{R},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-phenyl]-2,3,5,6-tetrakis(fluoranyl)benzenecarbonitrile

ChemComp-SO4:
SULFATE ION

ChemComp-EPE:
4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID / pH buffer*YM

ChemComp-HOH:
WATER

ChemComp-EJN:
(2~{R},3~{S},4~{S},5~{S},6~{R})-2-(hydroxymethyl)-6-[4-[2,3,4,5,6-pentakis(fluoranyl)phenyl]phenoxy]oxane-3,4,5-triol

Source
  • escherichia coli (strain k12) (bacteria)
KeywordsCELL ADHESION / TYPE I PILUS / CATCH-BOND / LECTIN / UPEC / INFECTION / MANNOSE

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