5JCW: Crystal Structure Of Hgstp1-1 With Glutathione Adduct Of Phenethyl Isothiocyanate

Citation:
Abstract
Dietary isothiocyanates abundant as glucosinolate precursors in many edible cruciferous vegetables are effective for prevention of cancer in chemically-induced and transgenic rodent models. Some of these agents, including phenethyl isothiocyanate (PEITC), have already advanced to clinical investigations. The primary route of isothiocyanate metabolism is its conjugation with glutathione (GSH), a reaction catalyzed by glutathione S-transferase (GST). The pi class GST of subunit type 1 (hGSTP1) is much more effective than the alpha class GST of subunit type 1 (hGSTA1) in catalyzing the conjugation. Here, we report the crystal structures of hGSTP1 and hGSTA1 each in complex with the GSH adduct of PEITC. We find that PEITC also covalently modifies the cysteine side chains of GST, which irreversibly inhibits enzymatic activity.
PDB ID: 5JCWDownload
MMDB ID: 143988
PDB Deposition Date: 2016/4/15
Updated in MMDB: 2016/10
Experimental Method:
x-ray diffraction
Resolution: 1.95  Å
Source Organism:
Similar Structures:
Biological Unit for 5JCW: dimeric; determined by author and by software (PISA)
Molecular Components in 5JCW
Label Count Molecule
Proteins (2 molecules)
2
Glutathione S-transferase P(Gene symbol: GSTP1)
Molecule annotation
Chemicals (15 molecules)
1
2
2
2
3
2
4
8
5
1
* Click molecule labels to explore molecular sequence information.

Citing MMDB
.