title: Molecular models for shikimate pathway enzymes of Xylella fastidiosa.
abstract: The Xylella fastidiosa is a bacterium that is the cause of citrus variegated chlorosis (CVC). The shikimate pathway is of pivotal importance for production of a plethora of aromatic compounds in plants, bacteria, and fungi. Putative structural differences in the enzymes from the shikimate pathway, between the proteins of bacterial origin and those of plants, could be used for the development of a drug for the control of CVC. However, inhibitors for shikimate pathway enzymes should have high specificity for X. fastidiosa enzymes, since they are also present in plants. In order to pave the way for structural and functional efforts towards antimicrobial agent development, here we describe the molecular modeling of seven enzymes of the shikimate pathway of X. fastidiosa. The structural models of shikimate pathway enzymes, complexed with inhibitors, strongly indicate that the previously identified inhibitors may also inhibit the X. fastidiosa enzymes.
authors.affiliation: Department of Physics IBILCE/UNESP, São José do Rio Preto, SP 15054-000, Brazil.
authors.forename: Helen Andrade
authors.initials: HA
authors.lastname: Arcuri
authors.forename: Fernanda
authors.initials: F
authors.lastname: Canduri
authors.forename: José Henrique
authors.initials: JH
authors.lastname: Pereira
authors.forename: Nelson José Freitas
authors.initials: NJ
authors.lastname: da Silveira
authors.forename: João Carlos
authors.initials: JC
authors.lastname: Camera Júnior
authors.forename: Jaim Simões
authors.initials: JS
authors.lastname: de Oliveira
authors.forename: Luiz Augusto
authors.initials: LA
authors.lastname: Basso
authors.forename: Mário Sérgio
authors.initials: MS
authors.lastname: Palma
authors.forename: Diógenes Santiago
authors.initials: DS
authors.lastname: Santos
authors.forename: Walter Filgueira
authors.initials: WF
authors.lastname: de Azevedo Júnior
mesh_terms: D000595:Amino Acid Sequence; D004791:Enzyme Inhibitors; D008958:Models, Molecular; D008969:Molecular Sequence Data; D009097:Multienzyme Complexes / Q000737:chemistry*; D011487:Protein Conformation; D020539:Sequence Analysis, Protein / Q000379:methods*; D017386:Sequence Homology, Amino Acid; D012765:Shikimic Acid / Q000378:metabolism*; D015398:Signal Transduction; D044167:Xylella / Q000201:enzymology*
chemical_list: D004791:Enzyme Inhibitors; D009097:Multienzyme Complexes; D012765:Shikimic Acid