A structural model for chorismate synthase from Mycobacterium tuberculosis in complex with coenzyme and substrate

被引：7

作者：

Fernandes, Claudia Lemelle

Breda, Ardala

Santos, Diogenes Santiago

Basso, Luiz Augusto

de Souza, Osmar Norberto ^{[1
]}

机构：

[1] Pontificia Univ Catolica Rio Grande do Sul, Lab Bioinformat Modelagen & Simulacao Biossistema, Porto Alegre, RS, Brazil

[2] Pontificia Univ Catolica Rio Grande do Sul, Programa Pos Grad Biol Celular & Mol, Porto Alegre, RS, Brazil

[3] Pontificia Univ Catolica Rio Grande do Sul, Ctr Pesquisa Biol Mol & Funct, TECNOPUC, Porto Alegre, RS, Brazil

[4] Pontificia Univ Catolica Rio Grande do Sul, Inst Pesquisas Biomed, Porto Alegre, RS, Brazil

来源：

COMPUTERS IN BIOLOGY AND MEDICINE | 2007年 / 37卷 / 02期

关键词：

shikimate pathway; chorismate synthase; molecular modeling; energy minimization; docking; Mycobacterium tuberculosis;

D O I：

10.1016/j.compbiomed.2006.01.001

中图分类号：

Q [生物科学];

学科分类号：

07 ; 0710 ; 09 ;

摘要：

The enzymes of the shikimate pathway constitute an excellent target for the design of new antibacterial agents; chorismate synthase (CS) catalyzes the last step of this pathway. The prediction of Mycobacterium tuberculosis (MTB) CS three-dimensional structure and the geometric docking of the coenzyme FMN and the substrate EPSP were performed using the crystal structure of CS from Streptococcus pneumoniae as template. Energy minimization of the whole complex showed, as expected, that most of the template interactions are preserved in the MTB structure, except for HIS11, ARG139 and GLN255. However, novel interactions involving ARG I 11, GLY113 and SER317 were also observed. (c) 2006 Elsevier Ltd. All rights reserved.

引用

页码：149 / 158

页数：10

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