کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
10537978 962890 2005 8 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Molecular simulation studies of a selenium-containing scFv catalytic antibody that mimics glutathione peroxidase
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی آنالیزی یا شیمی تجزیه
پیش نمایش صفحه اول مقاله
Molecular simulation studies of a selenium-containing scFv catalytic antibody that mimics glutathione peroxidase
چکیده انگلیسی
In order to investigate which residue of scFv2F3 is converted into selenocysteine and to describe the proper reaction site of GSH to Se-scFv2F3, a three-dimensional structure of scFv2F3 is built by means of homology modeling. The 3D model is assessed by molecular dynamics (MD) simulation to determine its stability and by comparison with those of known protein structures. After the serine in the scFv2F3 is modified to selenocysteine, a catalytic antibody (abzyme) is obtained. From geometrical considerations, the solvent-accessible surface of the protein is examined. The computer-aided docking and energy minimization (EM) calculations of the abzyme-GSH complex are then carried out to explore the possible active site of the glutathione peroxidase mimic Se-scFv2F3. The structural information from the theoretically modeled complex can help us to further understand the catalytic mechanism of GPX.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Biochimica et Biophysica Acta (BBA) - Proteins and Proteomics - Volume 1747, Issue 1, 14 February 2005, Pages 27-34
نویسندگان
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