{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST000446","ANALYSIS_ID":"AN000697","VERSION":"1","CREATED_ON":"August 10, 2016, 11:18 am"},

"PROJECT":{"PROJECT_TITLE":"Cloning, expression and derivatization of cytotoxic marine natural product Apratoxin","PROJECT_SUMMARY":"Apratoxin is a hybrid PKS/NRPS secondary metabolite showing potent anticancer activity by inducing G1 phase cell cycle arrest and apoptosis. There have been reported a series of natural apratoxin derivatives with defined chemical modifications in their structures that alter their biological activity. Looking for a better activity, total synthesis of apratoxin has been achieved and a series of synthetic congeners showed increased activity with subnanomolar potency. From the total synthesis point of view, the modification of the polyketide backbone presents a burden for a radical derivatization of apratoxins. We hypothesized that supply the polyketide part naturally by overexpression the corresponding genes it will facilitate the generation of apratoxin congeners by decorating the backbone with a variety of amino acids improving the antitumor activity.Threfore, the apratoxin gene cluster was recovered from a fosmid DNA library. The gene set responsible for the biosynthesis of the polyketide backbone was introduced in E. coli BAP strain and expressed at 30C for 24 hours. Two sets of control and experimental samples with culture broth pH adjusted at 8 and 12 respectively was extracted with ethyl acetate and dried.","INSTITUTE":"University of Florida","DEPARTMENT":"Medicinal Chemistry","LAST_NAME":"Luesch","FIRST_NAME":"Hendrik","ADDRESS":"Medical Sciences Building, Rm P5-26, 1600 SW Archer Rd., FL32610","EMAIL":"luesch@cop.ufl.edu","PHONE":"none"},

"STUDY":{"STUDY_TITLE":"Heterologous expression and detection of Apratoxins in E. coli","STUDY_TYPE":"Organic extraction of E coli cultures harboring apratoxin gene cluster","STUDY_SUMMARY":"The apratoxin gene cluster was recovered from fosmid DNA library. The gene set responsible for the biosynthesis of the polyketide backbone was introduced in E. coli BAP strain and expressed at 30C for 24 hours. Two sets of control and experimental samples with culture broth pH adjusted at 8 and 12 respectively was extracted with ethyl acetate and dried.","INSTITUTE":"University of Florida","DEPARTMENT":"SECIM","LAST_NAME":"Kallifidas","FIRST_NAME":"Dimitris","ADDRESS":"Medical Sciences Building, Rm P5-26, 1600 SW Archer Rd., FL32610","EMAIL":"dkallifidas@ufl.edu","PHONE":"None","NUM_GROUPS":"1","TOTAL_SUBJECTS":"12"},

"SUBJECT":{"SUBJECT_TYPE":"bacteria cells","SUBJECT_SPECIES":"Escherichia coli","TAXONOMY_ID":"562"},
"SUBJECT_SAMPLE_FACTORS":[
{
"Subject ID":"-",
"Sample ID":"E.coli_control_pH8",
"Factors":{"pH":"8","treatment":"control"}
},
{
"Subject ID":"-",
"Sample ID":"E.coli_control_pH12",
"Factors":{"pH":"12","treatment":"control"}
},
{
"Subject ID":"-",
"Sample ID":"E.coli+bAprat14_pH8",
"Factors":{"pH":"8","treatment":"bAprat14"}
},
{
"Subject ID":"-",
"Sample ID":"E.coli+bAprat14_pH12",
"Factors":{"pH":"12","treatment":"bAprat14"}
},
{
"Subject ID":"-",
"Sample ID":"E.coli_control_pH8_2",
"Factors":{"pH":"8","treatment":"control"}
},
{
"Subject ID":"-",
"Sample ID":"E.coli_control_pH12_2",
"Factors":{"pH":"12","treatment":"control"}
},
{
"Subject ID":"-",
"Sample ID":"E.coli+bAprat14_pH8_2",
"Factors":{"pH":"8","treatment":"bAprat14"}
},
{
"Subject ID":"-",
"Sample ID":"E.coli+bAprat14_pH12_2",
"Factors":{"pH":"12","treatment":"bAprat14"}
},
{
"Subject ID":"-",
"Sample ID":"E.coli_control_pH8_3",
"Factors":{"pH":"8","treatment":"control"}
},
{
"Subject ID":"-",
"Sample ID":"E.coli_control_pH12_3",
"Factors":{"pH":"12","treatment":"control"}
},
{
"Subject ID":"-",
"Sample ID":"E.coli+bAprat14_pH8_3",
"Factors":{"pH":"8","treatment":"bAprat14"}
},
{
"Subject ID":"-",
"Sample ID":"E.coli+bAprat14_pH12_3",
"Factors":{"pH":"12","treatment":"bAprat14"}
}
],
"COLLECTION":{"COLLECTION_SUMMARY":"50 ml of LB broth inoculated with the appropriate E. coli strains were extracted twice with equal volume of etheyl acetate and dried.","SAMPLE_TYPE":"Dried ethyl acetate cell extracts"},

"TREATMENT":{"TREATMENT_SUMMARY":"The set of genes responsible for the biosynthesis of the Apratoxin polyketide backbone was introduced in E. coli BAP strain and expressed at 30C for 24 hours. Two sets of control and experimental samples with culture broth pH adjusted at 8 and 12 respectively was extracted with ethyl acetate and dried.","CELL_MEDIA":"Luria Bertani (LB) broth"},

"SAMPLEPREP":{"SAMPLEPREP_SUMMARY":"none","SAMPLEPREP_PROTOCOL_FILENAME":"Consolidated_Cellular_Metabolomics_SOP.pdf","SAMPLE_SPIKING":"Appendix A - Internal Standard Prep GLCMS.pdf"},

"CHROMATOGRAPHY":{"CHROMATOGRAPHY_TYPE":"Reversed phase","INSTRUMENT_NAME":"Thermo Scientific-Dionex Ultimate 3000","COLUMN_NAME":"ACE Excel 2 C18-PFP (100 x 2.1mm, 2um)","METHODS_FILENAME":"Metabolomics_LCMSProtocol.pdf"},

"ANALYSIS":{"ANALYSIS_TYPE":"MS","ANALYSIS_PROTOCOL_FILE":"Metabolomics_LCMSProtocol.pdf"},

"MS":{"INSTRUMENT_NAME":"Thermo Q Exactive Orbitrap","INSTRUMENT_TYPE":"Orbitrap","MS_TYPE":"ESI","ION_MODE":"POSITIVE","MS_COMMENTS":"HESI"},

"MS_METABOLITE_DATA":{
"Units":"peak area",

"Data":[{"Metabolite":"1,2-Benzisothiazolin-3-one","E.coli+bAprat14_pH12":"334000.0000","E.coli_control_pH12":"400000.0000","E.coli_control_pH12_2":"356000.0000","E.coli_control_pH12_3":"379000.0000","E.coli+bAprat14_pH12_2":"333000.0000","E.coli+bAprat14_pH12_3":"360000.0000","E.coli+bAprat14_pH8":"940000.0000","E.coli+bAprat14_pH8_2":"901000.0000","E.coli_control_pH8":"940000.0000","E.coli_control_pH8_2":"1070000.0000","E.coli_control_pH8_3":"1090000.0000","E.coli+bAprat14_pH8_3":"974000.0000"},{"Metabolite":"2,4-DIHYDROXYPTERIDINE","E.coli+bAprat14_pH12":"16400.0000","E.coli_control_pH12":"3410.0000","E.coli_control_pH12_2":"3670.0000","E.coli_control_pH12_3":"0.0000","E.coli+bAprat14_pH12_2":"13300.0000","E.coli+bAprat14_pH12_3":"13400.0000","E.coli+bAprat14_pH8":"432000.0000","E.coli+bAprat14_pH8_2":"439000.0000","E.coli_control_pH8":"1320000.0000","E.coli_control_pH8_2":"1300000.0000","E.coli_control_pH8_3":"1340000.0000","E.coli+bAprat14_pH8_3":"374000.0000"},{"Metabolite":"2-AMINOPHENOL","E.coli+bAprat14_pH12":"97100000.0000","E.coli_control_pH12":"130000000.0000","E.coli_control_pH12_2":"131000000.0000","E.coli_control_pH12_3":"146000000.0000","E.coli+bAprat14_pH12_2":"93300000.0000","E.coli+bAprat14_pH12_3":"96800000.0000","E.coli+bAprat14_pH8":"565000000.0000","E.coli+bAprat14_pH8_2":"547000000.0000","E.coli_control_pH8":"836000000.0000","E.coli_control_pH8_2":"856000000.0000","E.coli_control_pH8_3":"884000000.0000","E.coli+bAprat14_pH8_3":"556000000.0000"},{"Metabolite":"3,5-Di-tert-butylbenzaldehyde","E.coli+bAprat14_pH12":"2130000.0000","E.coli_control_pH12":"2150000.0000","E.coli_control_pH12_2":"2020000.0000","E.coli_control_pH12_3":"2170000.0000","E.coli+bAprat14_pH12_2":"2170000.0000","E.coli+bAprat14_pH12_3":"2240000.0000","E.coli+bAprat14_pH8":"2180000.0000","E.coli+bAprat14_pH8_2":"2370000.0000","E.coli_control_pH8":"2260000.0000","E.coli_control_pH8_2":"2190000.0000","E.coli_control_pH8_3":"2150000.0000","E.coli+bAprat14_pH8_3":"2260000.0000"},{"Metabolite":"3'-CMP","E.coli+bAprat14_pH12":"11700000.0000","E.coli_control_pH12":"6570000.0000","E.coli_control_pH12_2":"6560000.0000","E.coli_control_pH12_3":"6980000.0000","E.coli+bAprat14_pH12_2":"11800000.0000","E.coli+bAprat14_pH12_3":"11900000.0000","E.coli+bAprat14_pH8":"2800000.0000","E.coli+bAprat14_pH8_2":"2780000.0000","E.coli_control_pH8":"759000.0000","E.coli_control_pH8_2":"757000.0000","E.coli_control_pH8_3":"709000.0000","E.coli+bAprat14_pH8_3":"2710000.0000"},{"Metabolite":"3-HYDROXY-3-METHYLGLUTARATE","E.coli+bAprat14_pH12":"3590000.0000","E.coli_control_pH12":"3120000.0000","E.coli_control_pH12_2":"3200000.0000","E.coli_control_pH12_3":"2900000.0000","E.coli+bAprat14_pH12_2":"3770000.0000","E.coli+bAprat14_pH12_3":"3690000.0000","E.coli+bAprat14_pH8":"8330000.0000","E.coli+bAprat14_pH8_2":"9600000.0000","E.coli_control_pH8":"6760000.0000","E.coli_control_pH8_2":"7290000.0000","E.coli_control_pH8_3":"6850000.0000","E.coli+bAprat14_pH8_3":"8440000.0000"},{"Metabolite":"3-METHOXYTYRAMINE","E.coli+bAprat14_pH12":"934000.0000","E.coli_control_pH12":"1180000.0000","E.coli_control_pH12_2":"1240000.0000","E.coli_control_pH12_3":"1380000.0000","E.coli+bAprat14_pH12_2":"927000.0000","E.coli+bAprat14_pH12_3":"841000.0000","E.coli+bAprat14_pH8":"15900000.0000","E.coli+bAprat14_pH8_2":"3020000.0000","E.coli_control_pH8":"6730000.0000","E.coli_control_pH8_2":"6720000.0000","E.coli_control_pH8_3":"6880000.0000","E.coli+bAprat14_pH8_3":"15300000.0000"},{"Metabolite":"3-METHYL-2-OXINDOLE","E.coli+bAprat14_pH12":"1740000.0000","E.coli_control_pH12":"2260000.0000","E.coli_control_pH12_2":"2190000.0000","E.coli_control_pH12_3":"2290000.0000","E.coli+bAprat14_pH12_2":"1790000.0000","E.coli+bAprat14_pH12_3":"1850000.0000","E.coli+bAprat14_pH8":"2850000.0000","E.coli+bAprat14_pH8_2":"2870000.0000","E.coli_control_pH8":"3840000.0000","E.coli_control_pH8_2":"3440000.0000","E.coli_control_pH8_3":"3810000.0000","E.coli+bAprat14_pH8_3":"2760000.0000"},{"Metabolite":"3-UREIDOPROPIONATE","E.coli+bAprat14_pH12":"816000.0000","E.coli_control_pH12":"554000.0000","E.coli_control_pH12_2":"735000.0000","E.coli_control_pH12_3":"653000.0000","E.coli+bAprat14_pH12_2":"824000.0000","E.coli+bAprat14_pH12_3":"756000.0000","E.coli+bAprat14_pH8":"591000.0000","E.coli+bAprat14_pH8_2":"874000.0000","E.coli_control_pH8":"400000.0000","E.coli_control_pH8_2":"542000.0000","E.coli_control_pH8_3":"417000.0000","E.coli+bAprat14_pH8_3":"798000.0000"},{"Metabolite":"4-AMINOBUTANOATE (GABA)","E.coli+bAprat14_pH12":"4480000.0000","E.coli_control_pH12":"2220000.0000","E.coli_control_pH12_2":"2570000.0000","E.coli_control_pH12_3":"2780000.0000","E.coli+bAprat14_pH12_2":"3210000.0000","E.coli+bAprat14_pH12_3":"1730000.0000","E.coli+bAprat14_pH8":"3570000.0000","E.coli+bAprat14_pH8_2":"4190000.0000","E.coli_control_pH8":"6020000.0000","E.coli_control_pH8_2":"5800000.0000","E.coli_control_pH8_3":"5760000.0000","E.coli+bAprat14_pH8_3":"3680000.0000"},{"Metabolite":"4-GUANIDINOBUTANOATE","E.coli+bAprat14_pH12":"48300000.0000","E.coli_control_pH12":"4800000.0000","E.coli_control_pH12_2":"4790000.0000","E.coli_control_pH12_3":"5300000.0000","E.coli+bAprat14_pH12_2":"46500000.0000","E.coli+bAprat14_pH12_3":"47700000.0000","E.coli+bAprat14_pH8":"138000000.0000","E.coli+bAprat14_pH8_2":"134000000.0000","E.coli_control_pH8":"13900000.0000","E.coli_control_pH8_2":"14300000.0000","E.coli_control_pH8_3":"14300000.0000","E.coli+bAprat14_pH8_3":"139000000.0000"},{"Metabolite":"4-HYDROXYPROLINE","E.coli+bAprat14_pH12":"1000000.0000","E.coli_control_pH12":"710000.0000","E.coli_control_pH12_2":"1700000.0000","E.coli_control_pH12_3":"849000.0000","E.coli+bAprat14_pH12_2":"2440000.0000","E.coli+bAprat14_pH12_3":"919000.0000","E.coli+bAprat14_pH8":"2500000.0000","E.coli+bAprat14_pH8_2":"1730000.0000","E.coli_control_pH8":"1700000.0000","E.coli_control_pH8_2":"1710000.0000","E.coli_control_pH8_3":"2570000.0000","E.coli+bAprat14_pH8_3":"1770000.0000"},{"Metabolite":"4-IMIDAZOLEACETIC 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}