Author: Wang, Xue-Jiao; Zhang, Jun; Wang, Shu-Qing; Xu, Wei-Ren; Cheng, Xian-Chao; Wang, Run-Ling
Title: Identification of novel multitargeted PPARa/?/d pan agonists by core hopping of rosiglitazone Document date: 2014_11_7
ID: uotug8ej_7
Snippet: The crystal structures of PPARα, PPARγ, and PPARδ receptors were downloaded from the Protein Data Bank (PDB) with PDB identification numbers 1I7G, 2PRG, and 2ZNP, respectively. [15] [16] [17] The preparation of these receptors was performed on the Protein Preparation Wizard embedded in Schrodinger 2009. The process of preparing receptors included assigning bond orders, adding hydrogen, treating metals, treating disulfides, deleting waters, all.....
Document: The crystal structures of PPARα, PPARγ, and PPARδ receptors were downloaded from the Protein Data Bank (PDB) with PDB identification numbers 1I7G, 2PRG, and 2ZNP, respectively. [15] [16] [17] The preparation of these receptors was performed on the Protein Preparation Wizard embedded in Schrodinger 2009. The process of preparing receptors included assigning bond orders, adding hydrogen, treating metals, treating disulfides, deleting waters, alleviating potential steric clashes, adjusting formal charges, minimizing proteins with the OPLS (Optimized Potentials for Liquid Simulation) 2005 force field, 18 and refining the protein by limiting value of root mean square deviation (RMSD) to 0.50 Å as the constraint. Then, the original ligand was centered and redocked into the binding site to generate a docking box for molecular docking. core hopping and docking
Search related documents:
Co phrase search for related documents- bind site and force field: 1, 2
- bond order and force field: 1
- core hopping and docking core hopping: 1, 2, 3, 4
- core hopping and original ligand: 1, 2, 3
- crystal structure and force field: 1, 2, 3, 4, 5, 6, 7, 8
- docking core hopping and original ligand: 1, 2
- force field and hydrogen add: 1
Co phrase search for related documents, hyperlinks ordered by date