title: Quantitative structure-activity relationship (QSAR) analysis of aromatic effector specificity in NtrC-like transcriptional activators from aromatic oxidizing bacteria.
abstract: A quantitative structure-activity relationship (QSAR) approach was taken to provide mechanistic insights into the interaction between the chemical structure of inducing compounds and the transcriptional activation of aromatic monooxygenase operons among the XylR/DmpR subclass of bacterial NtrC-like transcriptional regulators. Compared to XylR and DmpR, a broader spectrum of effector compounds was observed for the TbuT system from Ralstonia pickettii PKO1. The results of QSAR analysis for TbuT suggested that a steric effect, rather than hydrophobic or electronic effects, may be the predominant factor in determining aromatic effector specificity, and the active site of the regulator may positively interact not only with the methyl moiety but also with the most electron-rich aryl side of an aromatic effector.
authors.affiliation: Center for Microbial Ecology, Michigan State University, A528 PSS Building, East Lansing, MI 48824, USA.
authors.forename: Joonhong
authors.initials: J
authors.lastname: Park
authors.forename: Juliana
authors.initials: J
authors.lastname: Malinverni
authors.forename: Peter
authors.initials: P
authors.lastname: Adriaens
authors.forename: Jerome J
authors.initials: JJ
authors.lastname: Kukor
mesh_terms: D001426:Bacterial Proteins; D001483:Base Sequence; D004268:DNA-Binding Proteins / Q000737:chemistry* / Q000235:genetics / Q000378:metabolism*; D015964:Gene Expression Regulation, Bacterial; D016946:Gram-Negative Aerobic Rods and Cocci / Q000235:genetics* / Q000378:metabolism*; D006841:Hydrocarbons, Aromatic / Q000378:metabolism*; D008969:Molecular Sequence Data; D009876:Operon / Q000235:genetics; D010084:Oxidation-Reduction; D051922:PII Nitrogen Regulatory Proteins; D011401:Promoter Regions, Genetic / Q000502:physiology; D021281:Quantitative Structure-Activity Relationship; D014050:Toluene / Q000378:metabolism; D015534:Trans-Activators / Q000378:metabolism; D014157:Transcription Factors; D015533:Transcriptional Activation / Q000502:physiology; D014241:Trichloroethylene / Q000378:metabolism
chemical_list: D001426:Bacterial Proteins; D004268:DNA-Binding Proteins; D006841:Hydrocarbons, Aromatic; D051922:PII Nitrogen Regulatory Proteins; D015534:Trans-Activators; D014157:Transcription Factors; D014241:Trichloroethylene; D014050:Toluene