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Structural reconstruction of the catalytic center of LiPDF through multiple scattering calculation with MXAN
Guo XY(郭小云); Chu WS(储旺盛); Ma, Sixuan; Hu TD(胡天斗); Xie YN(谢亚宁); Wu ZY(吴自玉); Guo, XY; Chu, WS; Ma, SX; Gong, WM; Benfatto, M; Hu, TD; Xie, YN; Wu, ZY
2006
发表期刊RADIATION PHYSICS AND CHEMISTRY
卷号75期号:11页码:1617-1621
通讯作者Chinese Acad Sci, Inst High Energy Phys, Beijing Synchrotron Radiat Facil, Beijing 100049, Peoples R China ; Ist Nazl Fis Nucl, Lab Nazl Frascati, I-00044 Frascati, Italy ; Univ Sci & Technol China, Dept Phys, Hefei 230026, Anhui, Peoples R China ; Univ Sci & Technol China, Sch Life Sci, Key Lab Struct Biol, Hefei 230026, Anhui, Peoples R China ; Chinese Acad Sci, Inst Biophys, Natl Lab Biomacromol, Beijing 100101, Peoples R China
摘要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. (c) 2006 Elsevier Ltd. All rights reserved.
文章类型Article; Proceedings Paper
关键词XANES bioXAS
学科领域Chemistry; Nuclear Science & Technology; Physics
DOI10.1016/j.radphyschem.2005.07.065
研究领域[WOS]Chemistry ; Nuclear Science & Technology ; Physics
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语种英语
WOS类目Chemistry, Physical ; Nuclear Science & Technology ; Physics, Atomic, Molecular & Chemical
WOS记录号WOS:000242185600035
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文献类型期刊论文
条目标识符http://ir.ihep.ac.cn/handle/311005/239434
专题多学科研究中心
作者单位中国科学院高能物理研究所
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GB/T 7714
Guo XY,Chu WS,Ma, Sixuan,et al. Structural reconstruction of the catalytic center of LiPDF through multiple scattering calculation with MXAN[J]. RADIATION PHYSICS AND CHEMISTRY,2006,75(11):1617-1621.
APA 郭小云.,储旺盛.,Ma, Sixuan.,胡天斗.,谢亚宁.,...&Wu, ZY.(2006).Structural reconstruction of the catalytic center of LiPDF through multiple scattering calculation with MXAN.RADIATION PHYSICS AND CHEMISTRY,75(11),1617-1621.
MLA 郭小云,et al."Structural reconstruction of the catalytic center of LiPDF through multiple scattering calculation with MXAN".RADIATION PHYSICS AND CHEMISTRY 75.11(2006):1617-1621.
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