Identification of a new binding site in E. coli FabH using molecular dynamics simulations: Validation by computational alanine mutagenesis and docking studies

Journal of Chemical Information and Modeling

Volumn 53, Issue 5, 2013, Pages 1138-1156

  Ramamoorthy, Divya ^a   Turos, Edward ^a,c,d   Guida, Wayne C ^a,b,c,d  

^a UNIVERSITY OF SOUTH FLORIDA   (United States)

^b H LEE MOFFITT CANCER CENTER AND RESEARCH INSTITUTE   (United States)

^c Center for Molecular Diversity in Drug Design Discovery and Delivery   (United States)

^d Center for Drug Discovery and Innovation   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AMINO ACIDS; BIOCHEMISTRY; CATALYSIS; COMPUTATIONAL CHEMISTRY; DIMERS; ENZYMES; ESCHERICHIA COLI; FATTY ACIDS;

ANTIBACTERIAL DRUGS; CATALYTIC FUNCTIONS; COMPUTATIONAL MODEL; FATTY ACID BIOSYNTHESIS; MOLECULAR DYNAMICS SIMULATIONS; STRUCTURAL DETAILS; STRUCTURE-BASED DESIGNS; TYPE II FATTY ACID SYNTHESIS;

MOLECULAR DYNAMICS;

ACYLTRANSFERASE; ALANINE; ENZYME INHIBITOR; ESCHERICHIA COLI PROTEIN; FABH PROTEIN, E COLI; FATTY ACID SYNTHASE; SOLVENT;

ARTICLE; BINDING SITE; CHEMICAL PHENOMENA; CHEMISTRY; CLUSTER ANALYSIS; COMPUTER INTERFACE; DRUG ANTAGONISM; DRUG SCREENING; ENZYME ACTIVE SITE; ENZYMOLOGY; ESCHERICHIA COLI; GENETICS; HUMAN; METABOLISM; MOLECULAR DOCKING; MOLECULAR DYNAMICS; MUTAGENESIS; REPRODUCIBILITY; ANTAGONISTS AND INHIBITORS;

ACETYLTRANSFERASES; ALANINE; BINDING SITES; CATALYTIC DOMAIN; CLUSTER ANALYSIS; DRUG EVALUATION, PRECLINICAL; ENZYME INHIBITORS; ESCHERICHIA COLI; ESCHERICHIA COLI PROTEINS; FATTY ACID SYNTHASE, TYPE II; HUMANS; HYDROPHOBIC AND HYDROPHILIC INTERACTIONS; MOLECULAR DOCKING SIMULATION; MOLECULAR DYNAMICS SIMULATION; MUTAGENESIS; REPRODUCIBILITY OF RESULTS; SOLVENTS; USER-COMPUTER INTERFACE;

EID: 84878206573     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci3003528     Document Type: Article

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