Metadynamics Simulation Study on the Conformational Transformation of HhaI Methyltransferase : An Induced-Fit Base-Flipping Hypothesis
Joint Authors
Zhu, Kongkai
Ye, Fei
Zheng, Mingyue
Zhao, Dan
Jiang, Hualiang
Jiang, Ren-Wang
Luo, Cheng
Chen, Shijie
Jin, Lu
Source
Issue
Vol. 2014, Issue 2014 (31 Dec. 2014), pp.1-13, 13 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2014-06-19
Country of Publication
Egypt
No. of Pages
13
Main Subjects
Abstract EN
DNA methyltransferases play crucial roles in establishing and maintenance of DNA methylation, which is an important epigenetic mark.
Flipping the target cytosine out of the DNA helical stack and into the active site of protein provides DNA methyltransferases with an opportunity to access and modify the genetic information hidden in DNA.
To investigate the conversion process of base flipping in the HhaI methyltransferase (M.HhaI), we performed different molecular simulation approaches on M.HhaI-DNA-S-adenosylhomocysteine ternary complex.
The results demonstrate that the nonspecific binding of DNA to M.HhaI is initially induced by electrostatic interactions.
Differences in chemical environment between the major and minor grooves determine the orientation of DNA.
Gln237 at the target recognition loop recognizes the GCGC base pair from the major groove side by hydrogen bonds.
In addition, catalytic loop motion is a key factor during this process.
Our study indicates that base flipping is likely to be an “induced-fit” process.
This study provides a solid foundation for future studies on the discovery and development of mechanism-based DNA methyltransferases regulators.
American Psychological Association (APA)
Jin, Lu& Ye, Fei& Zhao, Dan& Chen, Shijie& Zhu, Kongkai& Zheng, Mingyue…[et al.]. 2014. Metadynamics Simulation Study on the Conformational Transformation of HhaI Methyltransferase : An Induced-Fit Base-Flipping Hypothesis. BioMed Research International،Vol. 2014, no. 2014, pp.1-13.
https://search.emarefa.net/detail/BIM-461870
Modern Language Association (MLA)
Jin, Lu…[et al.]. Metadynamics Simulation Study on the Conformational Transformation of HhaI Methyltransferase : An Induced-Fit Base-Flipping Hypothesis. BioMed Research International No. 2014 (2014), pp.1-13.
https://search.emarefa.net/detail/BIM-461870
American Medical Association (AMA)
Jin, Lu& Ye, Fei& Zhao, Dan& Chen, Shijie& Zhu, Kongkai& Zheng, Mingyue…[et al.]. Metadynamics Simulation Study on the Conformational Transformation of HhaI Methyltransferase : An Induced-Fit Base-Flipping Hypothesis. BioMed Research International. 2014. Vol. 2014, no. 2014, pp.1-13.
https://search.emarefa.net/detail/BIM-461870
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-461870