Interaction between Histidine and Zn(II) Metal Ions over a Wide pH as Revealed by Solid-State NMR Spectroscopy and DFT Calculations

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	Interaction between Histidine and Zn(II) Metal Ions over a Wide pH as Revealed by Solid-State NMR Spectroscopy and DFT Calculations
	Zhou, Lei 1,3; Li, Shenhui 1; Su, Yongchao 2; Yi, Xianfeng 1,3; Zheng, Anmin 1; Deng, Feng 1
刊名	JOURNAL OF PHYSICAL CHEMISTRY B
	2013-08-01
卷号	117 期号:30 页码:8954-8965
英文摘要	The interactions between histidine and metal species play essential roles in a wide range of important biological processes including enzymes catalysis and signal transduction. In this work, solid-state NMR techniques were employed to determine the interaction between histidine and Zn(II) from pH 3.5 to 14. 2D homo- and heteronuclear correlation NMR experiments were utilized to extract the H-1, C-13, and N-15 chemical shifts in various histidine-Zn(II) binding complexes. Several histidine-Zn(II) binding models were proposed on the basis of experimental results as well as DFT theoretical calculations. No direct interaction could be found between biprotonated histidine and Zn(II) at acidic pH. At pH 7.5, one zinc ion could be hexa-coordinated with two histidine molecules on C', N-alpha and deprotonated N-delta 1 sites. As the pH increases to 11-14, both of the N-delta 1, and N-epsilon 2 sites could be deprotonated as acceptors to be bound to either Zn(II) or water. All of these findings give a comprehensive set of benchmark values for NMR parameters and structural geometries in variable histidine-Zn(II) binding complexes over a wide pH range and might provide insights into the structure-property relationship of histidine-metal complexes in biological metalloproteins.
WOS标题词	Science & Technology ; Physical Sciences
类目[WOS]	Chemistry, Physical
研究领域[WOS]	Chemistry
关键词[WOS]	HUMAN CARBONIC-ANHYDRASE ; ANGLE-SPINNING NMR ; BINDING PROTEINS ; PROTON CHANNEL ; AB-INITIO ; SUPEROXIDE-DISMUTASE ; C-13 NMR ; ZINC ; RESONANCE ; MECHANISM
收录类别	SCI
语种	英语
WOS记录号	WOS:000322807200004
公开日期	2015-07-14
内容类型	期刊论文
源URL	[http://ir.wipm.ac.cn/handle/112942/878]
专题	武汉物理与数学研究所_磁共振应用研究部
作者单位	1.Chinese Acad Sci, Wuhan Ctr Magnet Resonance, Key Lab Magnet Resonance Biol Syst,Wuhan Inst Phy, State Key Lab Magnet Resonance & Atom & Mol Phys, Wuhan 430071, Peoples R China 2.Iowa State Univ, Dept Chem, Ames, IA 50011 USA 3.Chinese Acad Sci, Grad Sch, Beijing 100029, Peoples R China
推荐引用方式 GB/T 7714	Zhou, Lei,Li, Shenhui,Su, Yongchao,et al. Interaction between Histidine and Zn(II) Metal Ions over a Wide pH as Revealed by Solid-State NMR Spectroscopy and DFT Calculations[J]. JOURNAL OF PHYSICAL CHEMISTRY B,2013,117(30):8954-8965.
APA	Zhou, Lei,Li, Shenhui,Su, Yongchao,Yi, Xianfeng,Zheng, Anmin,&Deng, Feng.(2013).Interaction between Histidine and Zn(II) Metal Ions over a Wide pH as Revealed by Solid-State NMR Spectroscopy and DFT Calculations.JOURNAL OF PHYSICAL CHEMISTRY B,117(30),8954-8965.
MLA	Zhou, Lei,et al."Interaction between Histidine and Zn(II) Metal Ions over a Wide pH as Revealed by Solid-State NMR Spectroscopy and DFT Calculations".JOURNAL OF PHYSICAL CHEMISTRY B 117.30(2013):8954-8965.