Investigation of vital pathogenic target orotate phosphoribosyltransferases (OPRTase) from Thermus thermophilus HB8: Phylogenetic and molecular modeling approach
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- 作者：Kanagarajan Surekha1 ; Damodharan Prabhu1 ; Mariadasse Richard ; Mutharasappan Nachiappan ; Jayashree Biswal ; Jeyaraman Jeyakanthan ; jjbioinformatics@gmail.com" class="auth_mail" title="E-mail the corresponding author
- 关键词：Tt ; Thermus thermophilus HB8 ; OPRTase ; orotate phosphoribosyl transferase ; UMP ; uridine mono phosphate ; TtOPRTase ; orotate phosphoribosyl transferase from Thermus thermophilus HB8 ; IFD ; Induced Fit Docking ; PRPP ; phosphoribosyl pyrophosphate ; OPLS ; Optimized Potential for Liquid Simulation ; Glide ; Grid base Ligand Docking with Energetics ; TIP4P ; Transferable Interaction Potential with 4 Points ; MD(s) ; molecular dynamics simulation ; PDB ; Protein Data Bank ; ORF ; open reading frame ; JTT ; Jones&ndas
- 刊名：Gene
- 出版年：2016
- 出版时间：1 June 2016
- 年：2016
- 卷：583
- 期：2
- 页码：102-111
- 全文大小：2240 K
文摘
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Phylogenetics analysis evidenced the wide distributed of OPRTase in all forms of life.
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Diversified sequences of OPRTase share similar structure and functions.
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3D model of a TtOPRTase was constructed and validated.
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Binding pocket and key residues were identified.
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Screening and docking suggested novel compounds for arresting the growth of pathogens.