title: Structure of glutathione S-transferase of the filarial parasite Wuchereria bancrofti: a target for drug development against adult worm.
abstract: A three dimensional structural model of Glutathione-S-transferase (GST) of the lymphatic filarial parasite Wuchereria bancrofti (wb) was constructed by homology modeling. The three dimensional X-ray crystal structure of porcine pi-class GST with PDB ID: 2gsr-A chain protein with 42% sequential and functional homology was used as the template. The model of wbGST built by MODELLER6v2 was analyzed by the PROCHECK programs. Ramachandran plot analysis showed that 93.5% of the residues are in the core region followed by 5.4 and 1.1% residues in the allowed and generously allowed regions, respectively. None of the non-glycine residues is in disallowed regions. The PROSA II z-score and the energy graph for the final model further confirmed the quality of the modeled structure. The computationally modeled three-dimensional (3D) structure of wbGST has been submitted to the Protein Data Bank (PDB) (PDB ID: 1SFM and RCSB ID: RCSB021668). 1SFM was used for docking with GST inhibitors by Hex4.2 macromolecular docking using spherical polar Fourier correlations.
authors.affiliation: Vector Control Research Centre, Indian Council of Medical Research, Indira Nagar, Pondicherry, 605006, India.
authors.forename: Sivaramakrishnan Thirumalai
authors.initials: ST
authors.lastname: Nathan
authors.forename: Nisha
authors.initials: N
authors.lastname: Mathew
authors.forename: Muthuswami
authors.initials: M
authors.lastname: Kalyanasundaram
authors.forename: Kothandapani
authors.initials: K
authors.lastname: Balaraman
mesh_terms: D000596:Amino Acids; D000818:Animals; D000969:Antinematodal Agents; D001665:Binding Sites; D015195:Drug Design; D005978:Glutathione / Q000031:analogs & derivatives; D005982:Glutathione Transferase / Q000037:antagonists & inhibitors / Q000737:chemistry*; D015801:Helminth Proteins / Q000737:chemistry*; D008024:Ligands; D008958:Models, Molecular; D012984:Software; D014958:Wuchereria bancrofti / Q000201:enzymology*
chemical_list: D000596:Amino Acids; D000969:Antinematodal Agents; D015801:Helminth Proteins; D008024:Ligands; D005982:Glutathione Transferase; D005978:Glutathione