› 5f2f

X-ray diffraction
1.66Å resolution

Crystal structure of para-biphenyl-2-methyl-3', 5' di-methyl amide mannoside bound to FimH lectin domain

Released:
DOI: 10.2210/pdb5f2f/pdb
PDB entry 5f2f coloured by chain, front view.
PDB entry 5f2f coloured by chain, side view.
PDB entry 5f2f coloured by chain, top view.
Source organism: Escherichia coli J96
Primary publication:
Antivirulence Isoquinolone Mannosides: Optimization of the Biaryl Aglycone for FimH Lectin Binding Affinity and Efficacy in the Treatment of Chronic UTI.
Jarvis C, Han Z, Kalas V, Klein R, Pinkner JS, Ford B, Binkley J, Cusumano CK, Cusumano Z, Mydock-McGrane L, Hultgren SJ, Janetka JW
ChemMedChem 11 367-73 (2016)
PMID: 26812660

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 J96
Expression system: Escherichia coli
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

2 bound ligands:
Ligand 5U7 1 x 5U7
Ligand GOL 2 x GOL
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU MICROMAX-007
Spacegroup: P212121
Unit cell:
a: 49.03Å b: 55.63Å c: 60.88Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.144 0.142 0.177
Expression system: Escherichia coli

Quick links

Citations

16 review citations

Different drugs for bad bugs: antivirulence strategies in the age of antibiotic resistance.
Dickey et al. (2017)
15 more

4 mentions without citation

Targeting Dynamical Binding Processes in the Design of Non-Antibiotic Anti-Adhesives by Molecular Simulation-The Example of FimH.
Krammer et al. (2018)
3 more