کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5371243 1503943 2012 8 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Structure and dynamics of β-lactoglobulin in complex with dodecyl sulfate and laurate: A molecular dynamics study
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Structure and dynamics of β-lactoglobulin in complex with dodecyl sulfate and laurate: A molecular dynamics study
چکیده انگلیسی

Bovine β-lactoglobulin (βlg) is able to recognize a wide variety of hydrophobic ligands. Although binding promiscuity is characteristic of highly hydrophobic interactions, the structural plasticity of the βlg binding cavity entrance seems to be crucial for the interaction with polar moieties of different ligands. On the other hand, thermodynamic studies have shown that βlg can associate to cognate ligands with distinctly different binding energetics, as in the case of the closely related molecules lauric acid (LA) and dodecyl sulfate (DS). In the recognition of LA, βlg shows a classical hydrophobic signature (entropically driven), whereas the interaction of βlg with DS exhibits a nonclassical hydrophobic signature (enthalpically driven). To gain insights into these opposed binding behaviors, MD simulations were carried out on βlg in apo-form and bound to DS or LA. Overall, the results suggested that the distinct energetic signatures of these ligands come from distinct optimizations of both hydrophilic and hydrophobic contacts with the protein.

Highlights► βlg interacts distinctly with cognate ligands dodecyl sulfate (DS) and laurate (LA). ► Both polar and apolar interactions seem to be better optimized in the complex βlg-DS. ► The interaction differences yield distinct effects on the structural dynamics of βlg. ► Results help to rationalize the "nonclassical" hydrophobic binding of βlg to DS. ► And the switch to a "classical" hydrophobic signature for βlgLA complex.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Biophysical Chemistry - Volumes 165–166, May 2012, Pages 79-86
نویسندگان
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