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Structure paper

TitleValidation of Reactivity Descriptors to Assess the Aromatic Stacking within the Tyrosine Gate of Fimh.
Journal, issue, pagesAcs Med. Chem. Lett., Vol. 4, Page 1085-, Year 2013
Publish dateMay 9, 2012 (structure data deposition date)
AuthorsRoos, G. / Wellens, A. / Touaibia, M. / Yamakawa, N. / Geerlings, P. / Roy, R. / Wyns, L. / Bouchaert, J.
External linksAcs Med. Chem. Lett. / PubMed:24900609
MethodsX-ray diffraction
Resolution1.251 - 2.199 Å
Structure data

PDB-4att:
FimH lectin domain co-crystal with a alpha-D-mannoside O-linked to a propynyl para methoxy phenyl
Method: X-RAY DIFFRACTION / Resolution: 1.251 Å

PDB-4auj:
FimH lectin domain co-crystal with a alpha-D-mannoside O-linked to para hydroxypropargyl phenyl
Method: X-RAY DIFFRACTION / Resolution: 1.527 Å

PDB-4buq:
Crystal structure of wild type FimH lectin domain in complex with heptyl alpha-D-mannopyrannoside
Method: X-RAY DIFFRACTION / Resolution: 2.199 Å

Chemicals

ChemComp-HNV:
3-(4-methoxyphenyl)prop-2-yn-1-yl alpha-D-mannopyranoside

ChemComp-HOH:
WATER

ChemComp-HNW:
4-(3-hydroxyprop-1-yn-1-yl)phenyl alpha-D-mannopyranoside

ChemComp-KGM:
heptyl alpha-D-mannopyranoside / detergent*YM

Source
  • escherichia coli (E. coli)
  • escherichia coli uti89 (bacteria)
KeywordsSUGAR BINDING PROTEIN / FIMBRIAE / VARIABLE IMMUNOGLOBULIN FOLD / URINARY TRACT INFECTION / CELL ADHESION / TYPE 1 FIMBRIAE

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