› 3ie3

X-ray diffraction
1.8Å resolution

Structural basis for the binding of the anti-cancer compound 6-(7-Nitro-2,1,3-benzoxadiazol-4-ylthio)hexanol (NBDHEX) to human glutathione S-transferases

Released:
DOI: 10.2210/pdb3ie3/pdb
PDB entry 3ie3 coloured by chain, front view.
PDB entry 3ie3 coloured by chain, side view.
PDB entry 3ie3 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Structural basis for the binding of the anticancer compound 6-(7-nitro-2,1,3-benzoxadiazol-4-ylthio)hexanol to human glutathione s-transferases.
Federici L, Lo Sterzo C, Pezzola S, Di Matteo A, Scaloni F, Federici G, Caccuri AM
Cancer Res 69 8025-34 (2009)
PMID: 19808963

Function and Biology Details

Reaction catalysed: 
RX + glutathione = HX + R-S-glutathione
Biochemical function:
Biological process:
Cellular component:
Sequence domains:

Structure analysis Details

Assembly composition:
homo dimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-140593 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Glutathione S-transferase P Chains: A, B
Molecule details ›
Chains: A, B
Length: 209 amino acids
Theoretical weight: 23.2 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: P09211 (Residues: 2-210; Coverage: 100%)
Gene names: FAEES3, GST3, GSTP1
Sequence domains:
Structure domains:

Ligands and Environments


Cofactor: Ligand GSH 2 x GSH
2 bound ligands:
Ligand N11 2 x N11
Ligand MES 2 x MES
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ESRF BEAMLINE ID14-2
Spacegroup: C2
Unit cell:
a: 77.869Å b: 89.535Å c: 68.916Å
α: 90° β: 98.04° γ: 90°
R-values:
R R work R free
0.18 0.179 0.209
Expression system: Escherichia coli

Quick links

Citations

11 review citations

Glutathione transferases as mediators of signaling pathways involved in cell proliferation and cell death.
Laborde E. (2010)
10 more

2 mentions without citation

8-Methoxypsoralen is a competitive inhibitor of glutathione S-transferase P1-1.
de Oliveira et al. (2014)
1 more