› 4buq

X-ray diffraction
2.2Å resolution

Crystal structure of wild type FimH lectin domain in complex with heptyl alpha-D-mannopyrannoside

Released:
DOI: 10.2210/pdb4buq/pdb
PDB entry 4buq coloured by chain, front view.
PDB entry 4buq coloured by chain, side view.
PDB entry 4buq 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-106845 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
FimH mannose-binding domain-containing protein Chains: A, B
Molecule details ›
Chains: A, B
Length: 158 amino acids
Theoretical weight: 16.92 KDa
Source organism: Escherichia coli UTI89
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: A2IC68 (Residues: 10-167; Coverage: 70%)
Gene name: fimH
Sequence domains: FimH, mannose binding
Structure domains: Fimbrial-type adhesion domain

Ligands and Environments

1 bound ligand:
Ligand KGM 2 x KGM
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: BESSY BEAMLINE 14.2
Spacegroup: P212121
Unit cell:
a: 60.305Å b: 68.07Å c: 95.607Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.205 0.202 0.256
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

4 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)
3 more

12 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)
11 more