کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1179924 962811 2012 6 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Constant pH Molecular Dynamics (CpHMD) and mutation studies: Insights into AaegOBP1 pH-induced ligand releasing mechanism
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی آنالیزی یا شیمی تجزیه
پیش نمایش صفحه اول مقاله
Constant pH Molecular Dynamics (CpHMD) and mutation studies: Insights into AaegOBP1 pH-induced ligand releasing mechanism
چکیده انگلیسی

AaegOBP1, isolated from the male and female antenna of yellow fever mosquitoes, may serve as crucial molecular targets for the development of mosquitoes’ attractants and for the control of mosquito populations. Nowadays crystal structures of AaegOBP1 in the neutral environment have been obtained, whereas little research is focused on the conformational change of AaegOBP1 in the acid solution. In our study, the conformational change and the ligand bound poses in different solution pH were investigated using constant pH molecular dynamics (CpHMD) as well as mutation studies. Results demonstrate that the protein changes dramatically in low pH solution and that the pH-sensing triad (Arg23-Tyr54-Ile125) plays an indispensable role in the structural stability and ligand binding. In addition, we have proved that the residue Arg23 is the most important one of the pH-sensing triad. This work could provide more penetrating understanding of the pH-induced ligand-releasing mechanism.

Figure optionsDownload high-quality image (338 K)Download as PowerPoint slideHighlights
► we perform CpHMD simulations to explain the conformational change from pH 7 to 5.
► pKa prediction of AaegOBP1 is calculated after MD simulation.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Biochimica et Biophysica Acta (BBA) - Proteins and Proteomics - Volume 1824, Issue 7, July 2012, Pages 913–918
نویسندگان
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