Exploring the structural features of Aspartate Trans Carbamoylase (TtATCase) fromThermus thermophilusHB8 through in silico approaches: a potential drug target for inborn error of pyrimidine metabolism
作者： Surekha Kanagarajan , Nachiappan Mutharasappan , Prabhu Dhamodharan , Muthukumaran Jeyaraman , Krishna Ramadas
DOI: 10.1080/07391102.2013.782825
关键词: Aspartate carbamoyltransferase 、 Homology modeling 、 Biology 、 Carbamoyl phosphate 、 Pyrimidine metabolism 、 Pyrococcus abyssi 、 Thermus thermophilus 、 Protein Data Bank (RCSB PDB) 、 Stereochemistry 、 In silico 、 Biochemistry 、 Molecular biology 、 Structural biology 、 General Medicine
摘要: Enzymes involved in the pyrimidine biosynthesis pathway have become an important target for pharmacological intervention. One among those enzymes, Aspartate Trans Carbamoylase (ATCase), catalyses condensation of aspartate and carbamoyl phosphate to form N-carbamoyl-l-aspartate inorganic phosphate. The present study provides molecular insights into enzyme ATCase. three-dimensional structure ATCase from Thermus thermophilus HB8 was modeled based on crystal Pyrococcus abyssi (PDB ID:1ML4). Molecular dynamics simulation performed identify conformational stability TtATCase with without its ligand complexes. Based pharmacokinetic properties glide-docking scores ligands four databases (Maybridge, Binding, Asinex Technology Organic Synthesis (TOS laboratory) screening ligands, we identified potential molecules TtATCase. From docking results, proposed that residues ...
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