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    J Med Chem. 2009 Mar 12;52(5):1450-8. doi: 10.1021/jm8014525.

    A basis for reduced chemical library inhibition of firefly luciferase obtained from directed evolution.

    Source

    NIH Chemical Genomics Center, National Institutes of Health, Bethesda, Maryland 20892-3370, USA. dauld@mail.nih.gov

    Abstract

    We measured the "druggability" of the ATP-dependent luciferase derived from the firefly Photuris pennsylvanica that was optimized using directed evolution (Ultra-Glo, Promega). Quantitative high-throughput screening (qHTS) was used to determine IC(50)s of 198899 samples against a formulation of Ultra-Glo luciferase (Kinase-Glo). We found that only 0.1% of the Kinase-Glo inhibitors showed an IC(50) < 10 microM compared to 0.9% found from a previous qHTS against the firefly luciferase from Photinus pyralis (lucPpy). Further, the maximum affinity identified in the lucPpy qHTS was 50 nM, while for Kinase-Glo this value increased to 600 nM. Compounds with interactions stretching outside the luciferin binding pocket were largely lost with Ultra-Glo luciferase. Therefore, Ultra-Glo luciferase will show less compound interference when used as an ATP sensor compared to lucPpy. This study demonstrates the power of large-scale quantitative analysis of structure-activity relationships (>100K compounds) in addressing important questions such as a target's druggability.

    PMID:
    19215089
    [PubMed - indexed for MEDLINE]
    PMCID:
    PMC3430137
    Free PMC Article

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