N—H...S and N—H...O hydrogen bonding in tetra-n-butylammonium (imidazolidine-2-thione-2κS)dioxo-1κ2O-di-μ-sulfido-1:2κ4S:S-copper(I)tungstate(VI)

Beheshti, Azizolla; Clegg, William; Dale, Sophie H.; Solimankhani, Ahmad

doi:10.1107/s1600536805021628

Cited by 7 publications

(1 citation statement)

References 14 publications

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“…The second proposed mechanism is based on N···H-S and S···H-N interactions, which are also observed in crystals of proteins and organic molecules. 25–29 However, because of the weak hydrogen bond accepting properties of the S atom in the Cys group, an S···H-N bond is likely to be rather weak. Thus, this hypothesis is also not very likely.…”

Section: Resultsmentioning

confidence: 99%

Identification of Small-Molecule Frequent Hitters of Glutathione S-Transferase–Glutathione Interaction

et al. 2016

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In high-throughput screening (HTS) campaigns, the binding of glutathione S-transferase (GST) to glutathione (GSH) is used for detection of GST-tagged proteins in protein-protein interactions or enzyme assays. However, many false-positives, so-called frequent hitters (FH), arise that either prevent GST/GSH interaction or interfere with assay signal generation or detection. To identify GST-FH compounds, we analyzed the data of five independent AlphaScreen-based screening campaigns to classify compounds that inhibit the GST/GSH interaction. We identified 53 compounds affecting GST/GSH binding but not influencing His-tag/Ni 2+ -NTA interaction and general AlphaScreen signals. The structures of these 53 experimentally identified GST-FHs were analyzed in chemoinformatic studies to categorize substructural features that promote interference with GST/GSH binding. Here, we confirmed several existing chemoinformatic filters and more importantly extended them as well as added novel filters that specify compounds with anti-GST/GSH activity. Selected compounds were also tested using different antibody-based GST detection technologies and exhibited no interference clearly demonstrating specificity toward their GST/GSH interaction. Thus, these newly described GST-FH will further contribute to the identification of FH compounds containing promiscuous substructures. The developed filters were uploaded to the OCHEM website (http://ochem.eu) and are publicly accessible for analysis of future HTS results.

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Section: Resultsmentioning

confidence: 99%