{"id":"https://openalex.org/W2066466687","doi":"https://doi.org/10.1021/ci3003528","title":"Identification of a New Binding Site in <i>E. coli</i> FabH using Molecular Dynamics Simulations: Validation by Computational Alanine Mutagenesis and Docking Studies","display_name":"Identification of a New Binding Site in <i>E. coli</i> FabH using Molecular Dynamics Simulations: Validation by Computational Alanine Mutagenesis and Docking Studies","publication_year":2013,"publication_date":"2013-03-27","ids":{"openalex":"https://openalex.org/W2066466687","doi":"https://doi.org/10.1021/ci3003528","mag":"2066466687","pmid":"https://pubmed.ncbi.nlm.nih.gov/23581389"},"language":"en","primary_location":{"id":"doi:10.1021/ci3003528","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci3003528","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","pubmed"],"open_access":{"is_oa":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5077495471","display_name":"Divya Ramamoorthy","orcid":"https://orcid.org/0000-0001-9438-0419"},"institutions":[{"id":"https://openalex.org/I2613432","display_name":"University of South Florida","ror":"https://ror.org/032db5x82","country_code":"US","type":"education","lineage":["https://openalex.org/I2613432"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Divya Ramamoorthy","raw_affiliation_strings":["Department of Chemistry, University of South Florida, 4202 E. Fowler Avenue,\rTampa, Florida 33620, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, University of South Florida, 4202 E. Fowler Avenue,\rTampa, Florida 33620, United States","institution_ids":["https://openalex.org/I2613432"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5027908700","display_name":"Edward Turos","orcid":"https://orcid.org/0000-0002-4939-1474"},"institutions":[{"id":"https://openalex.org/I2613432","display_name":"University of South Florida","ror":"https://ror.org/032db5x82","country_code":"US","type":"education","lineage":["https://openalex.org/I2613432"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Edward Turos","raw_affiliation_strings":["Center for Drug Discovery and Innovation, 4202 E. Fowler Avenue, Tampa,\rFlorida 33620, United States","Center for Molecular Diversity in Drug Design, Discovery and Delivery, 4202\rE. Fowler Avenue, Tampa, Florida 33620, United States","Department of Chemistry, University of South Florida, 4202 E. Fowler Avenue,\rTampa, Florida 33620, United States","Department of Chemistry, University of South Florida, 4202 E. Fowler Avenue,#R#Tampa, Florida 33620, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Center for Drug Discovery and Innovation, 4202 E. Fowler Avenue, Tampa,\rFlorida 33620, United States","institution_ids":[]},{"raw_affiliation_string":"Center for Molecular Diversity in Drug Design, Discovery and Delivery, 4202\rE. Fowler Avenue, Tampa, Florida 33620, United States","institution_ids":[]},{"raw_affiliation_string":"Department of Chemistry, University of South Florida, 4202 E. Fowler Avenue,\rTampa, Florida 33620, United States","institution_ids":["https://openalex.org/I2613432"]},{"raw_affiliation_string":"Department of Chemistry, University of South Florida, 4202 E. Fowler Avenue,#R#Tampa, Florida 33620, United States","institution_ids":["https://openalex.org/I2613432"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5061379138","display_name":"Wayne C. Guida","orcid":"https://orcid.org/0000-0003-3353-4853"},"institutions":[{"id":"https://openalex.org/I2613432","display_name":"University of South Florida","ror":"https://ror.org/032db5x82","country_code":"US","type":"education","lineage":["https://openalex.org/I2613432"]},{"id":"https://openalex.org/I3019308854","display_name":"Moffitt Cancer Center","ror":"https://ror.org/01xf75524","country_code":"US","type":"healthcare","lineage":["https://openalex.org/I3019308854"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Wayne C. Guida","raw_affiliation_strings":["Center for Drug Discovery and Innovation, 4202 E. Fowler Avenue, Tampa,\rFlorida 33620, United States","Center for Molecular Diversity in Drug Design, Discovery and Delivery, 4202\rE. Fowler Avenue, Tampa, Florida 33620, United States","Department of Chemistry, University of South Florida, 4202 E. Fowler Avenue,\rTampa, Florida 33620, United States","Drug Discovery Department, H. Lee Moffitt Cancer Center and Research Institute, 12902 Magnolia Drive, Tampa,\rFlorida 33612, United States","Department of Chemistry, University of South Florida, 4202 E. Fowler Avenue,#R#Tampa, Florida 33620, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Center for Drug Discovery and Innovation, 4202 E. Fowler Avenue, Tampa,\rFlorida 33620, United States","institution_ids":[]},{"raw_affiliation_string":"Center for Molecular Diversity in Drug Design, Discovery and Delivery, 4202\rE. Fowler Avenue, Tampa, Florida 33620, United States","institution_ids":[]},{"raw_affiliation_string":"Department of Chemistry, University of South Florida, 4202 E. Fowler Avenue,\rTampa, Florida 33620, United States","institution_ids":["https://openalex.org/I2613432"]},{"raw_affiliation_string":"Drug Discovery Department, H. Lee Moffitt Cancer Center and Research Institute, 12902 Magnolia Drive, Tampa,\rFlorida 33612, United States","institution_ids":["https://openalex.org/I3019308854"]},{"raw_affiliation_string":"Department of Chemistry, University of South Florida, 4202 E. Fowler Avenue,#R#Tampa, Florida 33620, United States","institution_ids":["https://openalex.org/I2613432"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5061379138"],"corresponding_institution_ids":["https://openalex.org/I2613432","https://openalex.org/I3019308854"],"apc_list":null,"apc_paid":null,"fwci":0.7375,"has_fulltext":false,"cited_by_count":11,"citation_normalized_percentile":{"value":0.71333664,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":96},"biblio":{"volume":"53","issue":"5","first_page":"1138","last_page":"1156"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10044","display_name":"Protein Structure and Dynamics","score":0.9958999752998352,"subfield":{"id":"https://openalex.org/subfields/1312","display_name":"Molecular Biology"},"field":{"id":"https://openalex.org/fields/13","display_name":"Biochemistry, Genetics and Molecular Biology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},"topics":[{"id":"https://openalex.org/T10044","display_name":"Protein Structure and Dynamics","score":0.9958999752998352,"subfield":{"id":"https://openalex.org/subfields/1312","display_name":"Molecular Biology"},"field":{"id":"https://openalex.org/fields/13","display_name":"Biochemistry, Genetics and Molecular Biology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},{"id":"https://openalex.org/T10147","display_name":"Antibiotic Resistance in Bacteria","score":0.9958999752998352,"subfield":{"id":"https://openalex.org/subfields/1313","display_name":"Molecular Medicine"},"field":{"id":"https://openalex.org/fields/13","display_name":"Biochemistry, Genetics and Molecular Biology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},{"id":"https://openalex.org/T10521","display_name":"RNA and protein synthesis mechanisms","score":0.9958000183105469,"subfield":{"id":"https://openalex.org/subfields/1312","display_name":"Molecular Biology"},"field":{"id":"https://openalex.org/fields/13","display_name":"Biochemistry, Genetics and Molecular Biology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/docking","display_name":"Docking (animal)","score":0.781086802482605},{"id":"https://openalex.org/keywords/alanine-scanning","display_name":"Alanine scanning","score":0.722395658493042},{"id":"https://openalex.org/keywords/active-site","display_name":"Active site","score":0.6811108589172363},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.5310300588607788},{"id":"https://openalex.org/keywords/enzyme","display_name":"Enzyme","score":0.5193865895271301},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.5164099335670471},{"id":"https://openalex.org/keywords/homology-modeling","display_name":"Homology modeling","score":0.47060641646385193},{"id":"https://openalex.org/keywords/mutagenesis","display_name":"Mutagenesis","score":0.43571487069129944},{"id":"https://openalex.org/keywords/fatty-acid-synthase","display_name":"Fatty acid synthase","score":0.4351266622543335},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.43406933546066284},{"id":"https://openalex.org/keywords/dimer","display_name":"Dimer","score":0.42779541015625},{"id":"https://openalex.org/keywords/stereochemistry","display_name":"Stereochemistry","score":0.4277050495147705},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.39366090297698975},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.351980984210968},{"id":"https://openalex.org/keywords/gene","display_name":"Gene","score":0.21619734168052673},{"id":"https://openalex.org/keywords/mutation","display_name":"Mutation","score":0.21434304118156433}],"concepts":[{"id":"https://openalex.org/C41685203","wikidata":"https://www.wikidata.org/wiki/Q1974042","display_name":"Docking (animal)","level":2,"score":0.781086802482605},{"id":"https://openalex.org/C2780227090","wikidata":"https://www.wikidata.org/wiki/Q2636892","display_name":"Alanine scanning","level":5,"score":0.722395658493042},{"id":"https://openalex.org/C41183919","wikidata":"https://www.wikidata.org/wiki/Q423026","display_name":"Active site","level":3,"score":0.6811108589172363},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.5310300588607788},{"id":"https://openalex.org/C181199279","wikidata":"https://www.wikidata.org/wiki/Q8047","display_name":"Enzyme","level":2,"score":0.5193865895271301},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.5164099335670471},{"id":"https://openalex.org/C169627665","wikidata":"https://www.wikidata.org/wiki/Q5767913","display_name":"Homology modeling","level":3,"score":0.47060641646385193},{"id":"https://openalex.org/C16318435","wikidata":"https://www.wikidata.org/wiki/Q149299","display_name":"Mutagenesis","level":4,"score":0.43571487069129944},{"id":"https://openalex.org/C48289651","wikidata":"https://www.wikidata.org/wiki/Q106916817","display_name":"Fatty acid synthase","level":3,"score":0.4351266622543335},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.43406933546066284},{"id":"https://openalex.org/C2779546866","wikidata":"https://www.wikidata.org/wiki/Q531306","display_name":"Dimer","level":2,"score":0.42779541015625},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.4277050495147705},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.39366090297698975},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.351980984210968},{"id":"https://openalex.org/C104317684","wikidata":"https://www.wikidata.org/wiki/Q7187","display_name":"Gene","level":2,"score":0.21619734168052673},{"id":"https://openalex.org/C501734568","wikidata":"https://www.wikidata.org/wiki/Q42918","display_name":"Mutation","level":3,"score":0.21434304118156433},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.0},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.0},{"id":"https://openalex.org/C159110408","wikidata":"https://www.wikidata.org/wiki/Q121176","display_name":"Nursing","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D000123","descriptor_name":"Acetyltransferases","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D000123","descriptor_name":"Acetyltransferases","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D000123","descriptor_name":"Acetyltransferases","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D000123","descriptor_name":"Acetyltransferases","qualifier_ui":"Q000235","qualifier_name":"genetics","is_major_topic":false},{"descriptor_ui":"D000123","descriptor_name":"Acetyltransferases","qualifier_ui":"Q000235","qualifier_name":"genetics","is_major_topic":false},{"descriptor_ui":"D000123","descriptor_name":"Acetyltransferases","qualifier_ui":"Q000235","qualifier_name":"genetics","is_major_topic":false},{"descriptor_ui":"D000123","descriptor_name":"Acetyltransferases","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D000123","descriptor_name":"Acetyltransferases","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D000123","descriptor_name":"Acetyltransferases","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D000123","descriptor_name":"Acetyltransferases","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D000123","descriptor_name":"Acetyltransferases","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D000123","descriptor_name":"Acetyltransferases","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D000409","descriptor_name":"Alanine","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000409","descriptor_name":"Alanine","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000409","descriptor_name":"Alanine","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D001665","descriptor_name":"Binding Sites","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001665","descriptor_name":"Binding Sites","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001665","descriptor_name":"Binding Sites","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004353","descriptor_name":"Drug Evaluation, Preclinical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004353","descriptor_name":"Drug Evaluation, Preclinical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004353","descriptor_name":"Drug Evaluation, Preclinical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004791","descriptor_name":"Enzyme Inhibitors","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D004791","descriptor_name":"Enzyme Inhibitors","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D004791","descriptor_name":"Enzyme Inhibitors","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D004791","descriptor_name":"Enzyme Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D004791","descriptor_name":"Enzyme Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D004791","descriptor_name":"Enzyme Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D004926","descriptor_name":"Escherichia coli","qualifier_ui":"Q000201","qualifier_name":"enzymology","is_major_topic":false},{"descriptor_ui":"D004926","descriptor_name":"Escherichia coli","qualifier_ui":"Q000201","qualifier_name":"enzymology","is_major_topic":false},{"descriptor_ui":"D004926","descriptor_name":"Escherichia coli","qualifier_ui":"Q000201","qualifier_name":"enzymology","is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012997","descriptor_name":"Solvents","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D012997","descriptor_name":"Solvents","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D012997","descriptor_name":"Solvents","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D014584","descriptor_name":"User-Computer Interface","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D014584","descriptor_name":"User-Computer Interface","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D014584","descriptor_name":"User-Computer Interface","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015099","descriptor_name":"3-Oxoacyl-(Acyl-Carrier-Protein) Synthase","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015099","descriptor_name":"3-Oxoacyl-(Acyl-Carrier-Protein) Synthase","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015099","descriptor_name":"3-Oxoacyl-(Acyl-Carrier-Protein) Synthase","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015203","descriptor_name":"Reproducibility of Results","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015203","descriptor_name":"Reproducibility of Results","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015203","descriptor_name":"Reproducibility of Results","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016000","descriptor_name":"Cluster Analysis","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016000","descriptor_name":"Cluster Analysis","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016000","descriptor_name":"Cluster Analysis","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016296","descriptor_name":"Mutagenesis","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D016296","descriptor_name":"Mutagenesis","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D016296","descriptor_name":"Mutagenesis","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D020134","descriptor_name":"Catalytic Domain","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D020134","descriptor_name":"Catalytic Domain","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D020134","descriptor_name":"Catalytic Domain","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D029968","descriptor_name":"Escherichia coli Proteins","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D029968","descriptor_name":"Escherichia coli Proteins","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D029968","descriptor_name":"Escherichia coli Proteins","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D029968","descriptor_name":"Escherichia coli Proteins","qualifier_ui":"Q000235","qualifier_name":"genetics","is_major_topic":false},{"descriptor_ui":"D029968","descriptor_name":"Escherichia coli Proteins","qualifier_ui":"Q000235","qualifier_name":"genetics","is_major_topic":false},{"descriptor_ui":"D029968","descriptor_name":"Escherichia coli Proteins","qualifier_ui":"Q000235","qualifier_name":"genetics","is_major_topic":false},{"descriptor_ui":"D029968","descriptor_name":"Escherichia coli Proteins","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D029968","descriptor_name":"Escherichia coli Proteins","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D029968","descriptor_name":"Escherichia coli Proteins","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D029968","descriptor_name":"Escherichia coli Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D029968","descriptor_name":"Escherichia coli Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D029968","descriptor_name":"Escherichia coli Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D054889","descriptor_name":"Fatty Acid Synthase, Type II","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D054889","descriptor_name":"Fatty Acid Synthase, Type II","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D054889","descriptor_name":"Fatty Acid Synthase, Type II","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D054889","descriptor_name":"Fatty Acid Synthase, Type II","qualifier_ui":"Q000235","qualifier_name":"genetics","is_major_topic":false},{"descriptor_ui":"D054889","descriptor_name":"Fatty Acid Synthase, Type II","qualifier_ui":"Q000235","qualifier_name":"genetics","is_major_topic":false},{"descriptor_ui":"D054889","descriptor_name":"Fatty Acid Synthase, Type II","qualifier_ui":"Q000235","qualifier_name":"genetics","is_major_topic":false},{"descriptor_ui":"D054889","descriptor_name":"Fatty Acid Synthase, Type II","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D054889","descriptor_name":"Fatty Acid Synthase, Type II","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D054889","descriptor_name":"Fatty Acid Synthase, Type II","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D054889","descriptor_name":"Fatty Acid Synthase, Type II","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D054889","descriptor_name":"Fatty Acid Synthase, Type II","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D054889","descriptor_name":"Fatty Acid Synthase, Type II","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D057927","descriptor_name":"Hydrophobic and Hydrophilic Interactions","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D057927","descriptor_name":"Hydrophobic and Hydrophilic Interactions","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D057927","descriptor_name":"Hydrophobic and Hydrophilic Interactions","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true}],"locations_count":2,"locations":[{"id":"doi:10.1021/ci3003528","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci3003528","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},{"id":"pmid:23581389","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/23581389","pdf_url":null,"source":{"id":"https://openalex.org/S4306525036","display_name":"PubMed","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of chemical information and modeling","raw_type":null}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[],"funders":[{"id":"https://openalex.org/F4320310847","display_name":"University of South Florida","ror":"https://ror.org/032db5x82"},{"id":"https://openalex.org/F4320337351","display_name":"National Cancer Institute","ror":"https://ror.org/040gcmg81"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":40,"referenced_works":["https://openalex.org/W1870231325","https://openalex.org/W1964098656","https://openalex.org/W1971925522","https://openalex.org/W1983965669","https://openalex.org/W1985588649","https://openalex.org/W2003222099","https://openalex.org/W2003327089","https://openalex.org/W2009554536","https://openalex.org/W2016064695","https://openalex.org/W2016600858","https://openalex.org/W2025458374","https://openalex.org/W2026750386","https://openalex.org/W2026804706","https://openalex.org/W2027423337","https://openalex.org/W2031258463","https://openalex.org/W2042856986","https://openalex.org/W2049172807","https://openalex.org/W2051381895","https://openalex.org/W2056169996","https://openalex.org/W2057931054","https://openalex.org/W2058661255","https://openalex.org/W2064746154","https://openalex.org/W2067677115","https://openalex.org/W2079953901","https://openalex.org/W2085795296","https://openalex.org/W2096454260","https://openalex.org/W2097933346","https://openalex.org/W2098888753","https://openalex.org/W2101856911","https://openalex.org/W2107613037","https://openalex.org/W2108067031","https://openalex.org/W2130274270","https://openalex.org/W2137682340","https://openalex.org/W2142868265","https://openalex.org/W2152403889","https://openalex.org/W2155292823","https://openalex.org/W2159530043","https://openalex.org/W2160975112","https://openalex.org/W2164667097","https://openalex.org/W2169670640"],"related_works":["https://openalex.org/W955763280","https://openalex.org/W2082874149","https://openalex.org/W2411175880","https://openalex.org/W2081832846","https://openalex.org/W2618513029","https://openalex.org/W1974993927","https://openalex.org/W2357337013","https://openalex.org/W2001282902","https://openalex.org/W2121926265","https://openalex.org/W2074843784"],"abstract_inverted_index":{"FabH":[0,77,84,140],"(Fatty":[1],"acid":[2,22],"biosynthesis,":[3],"enzyme":[4,16],"H,":[5],"also":[6],"referred":[7],"to":[8,110,131],"as":[9,52,89],"\u03b2-ketoacyl-ACP-synthase":[10],"III)":[11],"is":[12,31],"a":[13,90,181],"key":[14],"condensing":[15],"in":[17,29,47,97,129],"the":[18,41,81,115,135,176],"type":[19],"II":[20],"fatty":[21],"synthesis":[23],"(FAS)":[24],"system.":[25],"The":[26,104,142],"FAS":[27,43],"pathway":[28,49],"bacteria":[30],"essential":[32],"for":[33,56,101,134,155,184],"growth":[34],"and":[35,37,73,158,170],"survival":[36],"vastly":[38],"differs":[39],"from":[40],"human":[42],"pathway.":[44],"Enzymes":[45],"involved":[46],"this":[48,107],"have":[50],"arisen":[51],"promising":[53],"biomolecular":[54],"targets":[55],"discovery":[57],"of":[58,76,106,114,121,138],"new":[59,99,139],"antibacterial":[60],"drugs.":[61],"However,":[62],"currently":[63],"there":[64],"are":[65],"no":[66],"clinical":[67],"drugs":[68],"that":[69,175],"selectively":[70],"target":[71,183],"FabH,":[72],"known":[74],"inhibitors":[75],"all":[78],"act":[79],"within":[80],"active":[82],"site.":[83],"exerts":[85],"its":[86],"catalytic":[87],"function":[88],"dimer,":[91],"which":[92],"could":[93,179],"potentially":[94],"be":[95,180],"exploited":[96],"developing":[98],"strategies":[100],"inhibitor":[102],"design.":[103],"aim":[105],"study":[108],"was":[109,146],"elucidate":[111],"structural":[112],"details":[113],"dimer":[116,143,177],"interface":[117,144,178],"region":[118,145],"by":[119,148],"means":[120],"computational":[122],"modeling,":[123],"including":[124],"molecular":[125],"dynamics":[126],"(MD)":[127],"simulations,":[128,150],"order":[130],"derive":[132],"information":[133],"structure-based":[136],"design":[137],"inhibitors.":[141],"analyzed":[147],"MD":[149],"trajectory":[151],"snapshots":[152],"were":[153,161],"collected":[154],"further":[156],"analyses,":[157],"docking":[159,171],"studies":[160,172],"performed":[162],"with":[163],"potential":[164,182],"small":[165],"molecule":[166],"disruptors.":[167],"Alanine":[168],"mutation":[169],"strongly":[173],"suggest":[174],"anti-infection":[185],"drug":[186],"discovery.":[187]},"counts_by_year":[{"year":2025,"cited_by_count":1},{"year":2024,"cited_by_count":2},{"year":2022,"cited_by_count":1},{"year":2018,"cited_by_count":2},{"year":2016,"cited_by_count":1},{"year":2015,"cited_by_count":2},{"year":2014,"cited_by_count":1},{"year":2013,"cited_by_count":1}],"updated_date":"2026-06-15T08:34:33.830935","created_date":"2016-06-24T00:00:00"}