› 4jfw

X-ray diffraction
2.1Å resolution

Crystal structure of a bacterial fucosidase with iminosugar inhibitor (2S,3S,4R,5S)-2-[N-(propylferrocene)]aminoethyl-5-methylpyrrolidine-3,4-diol

Released:
DOI: 10.2210/pdb4jfw/pdb
PDB entry 4jfw coloured by chain, front view.
PDB entry 4jfw coloured by chain, side view.
PDB entry 4jfw coloured by chain, top view.
Source organism: Bacteroides thetaiotaomicron VPI-5482
Primary publication:
α-L-fucosidase inhibition by pyrrolidine-ferrocene hybrids: rationalization of ligand-binding properties by structural studies.
Hottin A, Wright DW, Steenackers A, Delannoy P, Dubar F, Biot C, Davies GJ, Behr JB
Chemistry 19 9526-33 (2013)
PMID: 23740878

Function and Biology Details

Biochemical function:
Biological process:
Cellular component:
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-183665 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Alpha-L-fucosidase Chains: A, B, C, D
Molecule details ›
Chains: A, B, C, D
Length: 450 amino acids
Theoretical weight: 52.08 KDa
Source organism: Bacteroides thetaiotaomicron VPI-5482
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: Q8A3I4 (Residues: 35-484; Coverage: 99%)
Gene name: BT_2970
Sequence domains: Alpha-L-fucosidase
Structure domains:

Ligands and Environments

3 bound ligands:
Ligand H58 4 x H58
Ligand SO4 7 x SO4
Ligand IMD 4 x IMD
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: DIAMOND BEAMLINE I03
Spacegroup: P21
Unit cell:
a: 56.507Å b: 189.982Å c: 97.54Å
α: 90° β: 94.09° γ: 90°
R-values:
R R work R free
0.209 0.207 0.244
Expression system: Escherichia coli BL21(DE3)

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Citations

1 review citation

Dual role of fucosidase in cancers and its clinical potential.
Fu et al. (2022)
5 other articles