› 4auj

X-ray diffraction
1.53Å resolution

FimH lectin domain co-crystal with a alpha-D-mannoside O-linked to para hydroxypropargyl phenyl

Released:
DOI: 10.2210/pdb4auj/pdb
PDB entry 4auj coloured by chain, front view.
PDB entry 4auj coloured by chain, side view.
PDB entry 4auj coloured by chain, top view.
Source organism: Escherichia coli UTI89
Primary publication:
Validation of Reactivity Descriptors to Assess the Aromatic Stacking within the Tyrosine Gate of FimH.
Roos G, Wellens A, Touaibia M, Yamakawa N, Geerlings P, Roy R, Wyns L, Bouckaert J
ACS Med Chem Lett 4 1085-90 (2013)
PMID: 24900609

Function and Biology Details

Biochemical function:
  • not assigned
Biological process:
Cellular component:
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-140004 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Type 1 fimbrin D-mannose specific adhesin Chain: A
Molecule details ›
Chain: A
Length: 158 amino acids
Theoretical weight: 16.92 KDa
Source organism: Escherichia coli UTI89
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: P08191 (Residues: 22-179; Coverage: 57%)
Gene names: JW4283, b4320, fimH
Sequence domains: FimH, mannose binding
Structure domains: Fimbrial-type adhesion domain

Ligands and Environments

1 bound ligand:
Ligand HNW 1 x HNW
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ESRF BEAMLINE ID23-2
Spacegroup: P212121
Unit cell:
a: 32.92Å b: 42.29Å c: 96.34Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.162 0.16 0.185
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

5 review citations

Rational design strategies for FimH antagonists: new drugs on the horizon for urinary tract infection and Crohn's disease.
Mydock-McGrane et al. (2017)
4 more

1 mention without citation

Sites for Dynamic Protein-Carbohydrate Interactions of O- and C-Linked Mannosides on the E. coli FimH Adhesin.
Touaibia et al. (2017)