title: In silico Prediction and Docking of Tertiary Structure of LuxI, an Inducer Synthase of Vibrio fischeri.
abstract: BACKGROUND
  LuxI is a component of the quorum sensing signaling pathway in Vibrio fischeriresponsible for the inducer synthesis that is essential for bioluminescence.
  
  
  METHODS
  Homology modeling of LuxI was carried out using Phyre2 and refined with the GalaxyWEB server. Five models were generated and evaluated by ERRAT, ANOLEA, QMEAN6, and Procheck.
  
  
  RESULTS
  Five refined models were generated by the GalaxyWEB server, with Model 4 having the greatest quality based on the QMEAN6 score of 0.732. ERRAT analysis revealed an overall quality of 98.9%, while the overall quality of the initial model was 54%. The mean force potential energy, as analyzed by ANOLEA, were better compared to the initial model. Sterochemical quality estimation by Procheck showed that the refined Model 4 had a reliable structure, and was therefore submitted to the protein model database. Drug Discovery Workbench V.2 was used to screen 2700 experimental compounds from the DrugBank database to identify inhibitors that can bind to the active site between amino acids 24 and 110. Ten compounds with high negative scores were selected as the best in binding.
  
  
  CONCLUSIONS
  The model produced, and the predicted acteyltransferase binding site, could be useful in modeling homologous sequences from other microorganisms and the design of new antimicrobials.
authors.affiliation: Biology Department, College of Education for Pure Sciences, University of Mosul, Mosul, Iraq.
authors.forename: Mohammed Zaghlool Saeed
authors.initials: MZ
authors.lastname: Al-Khayyat
authors.affiliation: Biology Department, College of Sciences, University of Mosul, Mosul city, Iraq.
authors.forename: Ammar Ghanem Ameen
authors.initials: AG
authors.lastname: Al-Dabbagh
keywords: Docking; Homology modeling; LuxI; Quorum sensing