Molecular dynamics simulations of metal ion binding to the His-tag motif

Chin W. Chen, Hsuan Liang Liu, Jin Chung Lin, Yih Ho

研究成果: 雜誌貢獻文章同行評審

6 引文 斯高帕斯(Scopus)


In our previous study, we have observed that the chelation of various metal ions to the His-tag motifs mostly involves the i and i+2 His residues for Ni2+, Cu2+, Zn2+ and Co2+. In the present study, various 200 ps molecular dynamics simulations were further conducted to investigate the chelating pathway of various metal ions to the His-tag motif with 6 His residues (His-tag6) and the binding affinities of these metal binding pockets towards these metal ions. The results indicate that His-tag6 with the chelated metal ion located in positions His(2,4) or His(3,5) exhibits the strongest affinity for Ni2+ and Cu2+. K + was found to be preferred to chelate in His(1,3) and His(3,5) coordinations. However, Fe3+ was found to have higher affinity towards His(1,3) and His(2,4) binding pockets. Our results also suggest that Ni2+ exhibits the highest binding affinity towards His-tag6 over the other metal ions. Most of the structural variations of the His-tag6 motif were from the Histidyl side chains during metal ion binding. In addition, there is an inverse linear correlation between the final chelated distance and the charge/volume ratio of metal ion. There is a negative correlation between the metal binding affinity and the averaged potential energy generated from the MD simulations.

頁(從 - 到)1281-1290
期刊Journal of the Chinese Chemical Society
出版狀態已發佈 - 2005

ASJC Scopus subject areas

  • 化學 (全部)


深入研究「Molecular dynamics simulations of metal ion binding to the His-tag motif」主題。共同形成了獨特的指紋。