› 7pou

X-ray diffraction
2.03Å resolution

Crystal structure of profragilysin-3 (proBFT-3) from Bacteroides fragilis in complex with hesperetin.

Released:
DOI: 10.2210/pdb7pou/pdb
PDB entry 7pou coloured by chain, front view.
PDB entry 7pou coloured by chain, side view.
PDB entry 7pou coloured by chain, top view.
Source organism: Bacteroides fragilis
Primary publication:
Repositioning small molecule drugs as allosteric inhibitors of the BFT-3 toxin from enterotoxigenic Bacteroides fragilis.
Jimenez-Alesanco A, Eckhard U, Asencio Del Rio M, Vega S, Guevara T, Velazquez-Campoy A, Gomis-Rüth FX, Abian O
OpenAccess logo Protein Sci 31 e4427 (2022)
PMID: 36173175

Function and Biology Details

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

Structure analysis Details

Assembly composition:
homo dimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-131453 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Peptidase metallopeptidase domain-containing protein Chains: A, B
Molecule details ›
Chains: A, B
Length: 402 amino acids
Theoretical weight: 45.14 KDa
Source organism: Bacteroides fragilis
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: O86049 (Residues: 18-397; Coverage: 100%)
Gene name: bft-3
Sequence domains:

Ligands and Environments

4 bound ligands:
Ligand ZN 2 x ZN
Ligand 6JP 2 x 6JP
Ligand DMS 5 x DMS
Ligand PRO 7 x PRO
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: DIAMOND BEAMLINE I04-1
Spacegroup: P41212
Unit cell:
a: 83.95Å b: 83.95Å c: 266.28Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.211 0.211 0.223
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

1 review citation

Three specific gut bacteria in the occurrence and development of colorectal cancer: a concerted effort.
Gong et al. (2023)

1 mention without citation

Repositioning small molecule drugs as allosteric inhibitors of the BFT-3 toxin from enterotoxigenic Bacteroides fragilis.
Jimenez-Alesanco et al. (2022)