title: Molecular model of shikimate kinase from Mycobacterium tuberculosis.
abstract: Tuberculosis (TB) resurged in the late 1980s and now kills approximately 3 million people a year. The reemergence of tuberculosis as a public health threat has created a need to develop new anti-mycobacterial agents. The shikimate pathway is an attractive target for herbicides and anti-microbial agents development because it is essential in algae, higher plants, bacteria, and fungi, but absent from mammals. Homologs to enzymes in the shikimate pathway have been identified in the genome sequence of Mycobacterium tuberculosis. Among them, the shikimate kinase I encoding gene (aroK) was proposed to be present by sequence homology. Accordingly, to pave the way for structural and functional efforts towards anti-mycobacterial agents development, here we describe the molecular modeling of M. tuberculosis shikimate kinase that should provide a structural framework on which the design of specific inhibitors may be based.
authors.affiliation: Departamento de Física, UNESP, São José do Rio Preto, SP 15054-000, Brazil
authors.forename: Walter
authors.initials: W
authors.lastname: Filgueira de Azevedo
authors.forename: Fernanda
authors.initials: F
authors.lastname: Canduri
authors.forename: Jaim
authors.initials: J
authors.lastname: Simões de Oliveira
authors.forename: Luiz Augusto
authors.initials: LA
authors.lastname: Basso
authors.forename: Mário Sérgio
authors.initials: MS
authors.lastname: Palma
authors.forename: José Henrique
authors.initials: JH
authors.lastname: Pereira
authors.forename: Diógenes Santiago
authors.initials: DS
authors.lastname: Santos
mesh_terms: D000244:Adenosine Diphosphate / Q000378:metabolism; D000595:Amino Acid Sequence; D001665:Binding Sites; D016974:Dickeya chrysanthemi / Q000201:enzymology; D006860:Hydrogen Bonding; D008274:Magnesium / Q000378:metabolism; D008958:Models, Molecular; D008969:Molecular Sequence Data; D009169:Mycobacterium tuberculosis / Q000201:enzymology*; D017853:Phosphotransferases (Alcohol Group Acceptor) / Q000737:chemistry* / Q000378:metabolism; D017433:Protein Structure, Secondary; D016415:Sequence Alignment
chemical_list: D000244:Adenosine Diphosphate; D017853:Phosphotransferases (Alcohol Group Acceptor); C022642:shikimate kinase; D008274:Magnesium