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Volumn 19, Issue 19, 2009, Pages 5582-5585

Structure based virtual screening of GSK-3β: Importance of protein flexibility and induced fit

Author keywords

Docking; GSK 3 ; Induced fit; Virtual screening

Indexed keywords

DOCKING PROTEIN; GLYCOGEN SYNTHASE KINASE 3;

EID: 70049111237     PISSN: 0960894X     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.bmcl.2009.08.042     Document Type: Article
Times cited : (7)

References (21)
  • 14
    • 70049093442 scopus 로고    scopus 로고
    • note
    • (a) Protein preparation: PDB codes 1Q4L, 1Q3W, 1Q41, 1UV5, 1R0E, 1Q5K, 1Q3D, 1PYX and 2OW3 (www.rcsb.org) were downloaded and analyzed for their active site residues and then only four 2OW3, 1UV5, 1Q3D, 1Q4L were considered. All the protein structures were initially corrected using MolProbity interactive server. The resulting structure is then further refined using Schrödinger protein preparation wizard. Protonation states were adjusted and finally a restrained energy minimization using OPLS2005 force field was carried out. (b) Ligand preparation: All ligands used were minimized using Macro Model (MacroModel, version 9.6, Schrödinger, LLC, New York, NY, 2005); OPLS2005 force field was used to minimize their structure. (c) Docking simulations: All the docking experiments were performed with AutoDock 4.0. Lamarckian Genetic Algorithm was employed as the docking algorithm. Virtual screening protocol was automated by a separate script was written and validated. (d) Docking parameters: Number of Genetic Algorithm (GA) runs: 10, Population size: 150, Maximum number of evaluation: 2,500,000, Maximum number of generation: 27,000.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.