کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1883810 1043313 2006 5 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Structural reconstruction of the catalytic center of LiPDF through multiple scattering calculation with MXAN
کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه فیزیک و نجوم تشعشع
پیش نمایش صفحه اول مقاله
Structural reconstruction of the catalytic center of LiPDF through multiple scattering calculation with MXAN
چکیده انگلیسی
Peptide deformylase (PDF, EC 3.5.1.27) is essential for the normal growth of eubacterium but not for mammalians. Recently, PDF has been studied as a target for new antibiotics. In this paper, X-ray absorption spectroscopy was employed to determine the local structure around the zinc ion of PDF from Leptospira Interrogans in dry powder, because it is very difficult to obtain the crystallized sample of LiPDF. We performed X-ray absorption near edge structure (XANES) calculation and reconstructed successfully the local geometry of the active center, and the results from calculations show that a water molecule (Wat1) has moved towards the zinc ion and lies in the distance range to coordinate with the zinc ion weakly. In addition, the sensitivity of theoretical spectra to the different ligand bodies was evaluated in terms of goodness-of-fit.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Radiation Physics and Chemistry - Volume 75, Issue 11, November 2006, Pages 1617-1621
نویسندگان
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