Computational protocol: Irreversible Inhibition of Glutathione S-Transferase by Phenethyl Isothiocyanate (PEITC), a Dietary Cancer Chemopreventive Phytochemical

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Protocol publication

[…] The structures were determined by Fourier synthesis. The starting model for hGSTP1 was the 1.9-Å structure of hGSTP1 (Protein Data Bank (PDB) ID: 3PGT) [] with ligand and solvent molecules removed. The starting model for hGSTA1 was the 2.6-Å structure of hGSTA1 (PDB ID: 1GUH) [] with ligand and solvent molecules removed. The initial Fo-Fc map revealed positive electron density for GS-PEITC and other ligands. Models were manually adjusted using the program COOT []. Conventional R-factors (Rwork and Rfree) were used to monitor the progress of refinement using the Phenix package []. Water molecules were located and incorporated at later stages of the refinement. Careful inspection of the 2Fo-Fc and Fo-Fc maps revealed the Cys112-PEITC adduct formation in hGSTA1. Refinement statistics are summarized in . Coordinates and structure factors have been deposited with the PDB under the accession codes 5JCU and 5JCW. […]

Pipeline specifications

Software tools Coot, PHENIX
Application Protein structure analysis
Organisms Rattus norvegicus
Diseases Neoplasms
Chemicals Cysteine, Glutathione, Isothiocyanates