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dc.contributor.authorHe, Yonghui
dc.contributor.authorChen, Shu
dc.contributor.authorLiu, Younian
dc.contributor.authorLiang, Yizeng
dc.contributor.authorXiang, Juan
dc.contributor.authorWu, Deyin
dc.contributor.author吴德印
dc.contributor.authorZhou, Feimeng
dc.date.accessioned2013-03-04T03:05:35Z
dc.date.available2013-03-04T03:05:35Z
dc.date.issued2012-08
dc.identifier.citationJOURNAL OF INORGANIC BIOCHEMISTRY,2012,113,:9-14zh_CN
dc.identifier.issn0162-0134
dc.identifier.urihttp://dx.doi.org/10.1016/j.jinorgbio.2012.02.035
dc.identifier.uriWOS:000306627100002
dc.identifier.urihttps://dspace.xmu.edu.cn/handle/2288/15040
dc.description.abstractUnderstanding the structure of mammal Bi-containing metallothionein-2 (Bi-MT2) is of great physiological significance due to the importance of Bi-MT2 in alleviating adverse effect of anti-cancer drugs. A unique feature of rabbit liver Bi-MT2 is the metal-oxygen bond (Bi - O), which is absent in well-characterized Zn-MT2 and Cd-MT2. However, the ligand contributing to the Bi - O bonding in Bi-MT2 remains unidentified. In this study, the coordination of Bi3+ to rabbit liver metal-free metallothionein was investigated using both experimental and theoretical methods. UV-visible and circular dichroism spectra indicate that Bi-MT2 has a different secondary structure from those of Zn-MT2 and Cd-MT2. Three possible Bi3+ coordination structures in Bi-7-MT2 and relative binding free energies were calculated using the density functional theory. Absorption spectra corresponding to these coordination structures were evaluated by time-dependent density functional theory. Our computation results are consistent with the UV-vis spectroscopic data and strongly suggest that the carboxyl group in the aspartic acid residues contributes to the Bi - O bond formation. (C) 2012 Elsevier Inc. All rights reserved.zh_CN
dc.description.sponsorshipNational Natural Science Foundation of China [20876179, 20773165]; Hunan Provincial Natural Science Foundation for Outstanding Young Scholars [09JJ1002]; Program for New Century Excellent Talents in University [NCET-07-0865]; Fundamental Research Funds for the Central Universities [2011JQ004]; National Institutes of Health [SC1MS070155-01]; High Performance Computing Center of Central South Universityzh_CN
dc.language.isoenzh_CN
dc.publisherELSEVIER SCIENCE INCzh_CN
dc.subjectBi3+zh_CN
dc.subjectMetal-free metallothioneinzh_CN
dc.subjectCoordinationzh_CN
dc.subjectDensity functional theoryzh_CN
dc.subjectTime dependent density functional theoryzh_CN
dc.titleCoordination of Bi3+ to metal-free metallothionein: Spectroscopy and density functional calculation of structure, coordination, and electronic excitationszh_CN
dc.typeArticlezh_CN


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