Molecular Dynamic Simulation to Explore the Molecular Basis of Btk-PH Domain Interaction with Ins(1,3,4,5)P4
Joint Authors
Lu, Dan
Jiang, Junfeng
Liang, Zhongjie
Sun, Maomin
Hu, Guang
Shen, Bairong
Luo, Cheng
Source
Issue
Vol. 2013, Issue 2013 (31 Dec. 2013), pp.1-10, 10 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2013-11-06
Country of Publication
Egypt
No. of Pages
10
Main Subjects
Medicine
Information Technology and Computer Science
Abstract EN
Bruton’s tyrosine kinase contains a pleckstrin homology domain, and it specifically binds inositol 1,3,4,5-tetrakisphosphate (Ins(1,3,4,5)P4), which is involved in the maturation of B cells.
In this paper, we studied 12 systems including the wild type and 11 mutants, K12R, S14F, K19E, R28C/H, E41K, L11P, F25S, Y40N, and K12R-R28C/H, to investigate any change in the ligand binding site of each mutant.
Molecular dynamics simulations combined with the method of molecular mechanics/Poisson-Boltzmann solvent-accessible surface area have been applied to the twelve systems, and reasonable mutant structures and their binding free energies have been obtained as criteria in the final classification.
As a result, five structures, K12R, K19E, R28C/H, and E41K mutants, were classified as “functional mutations,” whereas L11P, S14F, F25S, and Y40N were grouped into “folding mutations.” This rigorous study of the binding affinity of each of the mutants and their classification provides some new insights into the biological function of the Btk-PH domain and related mutation-causing diseases.
American Psychological Association (APA)
Lu, Dan& Jiang, Junfeng& Liang, Zhongjie& Sun, Maomin& Luo, Cheng& Shen, Bairong…[et al.]. 2013. Molecular Dynamic Simulation to Explore the Molecular Basis of Btk-PH Domain Interaction with Ins(1,3,4,5)P4. The Scientific World Journal،Vol. 2013, no. 2013, pp.1-10.
https://search.emarefa.net/detail/BIM-1033073
Modern Language Association (MLA)
Lu, Dan…[et al.]. Molecular Dynamic Simulation to Explore the Molecular Basis of Btk-PH Domain Interaction with Ins(1,3,4,5)P4. The Scientific World Journal No. 2013 (2013), pp.1-10.
https://search.emarefa.net/detail/BIM-1033073
American Medical Association (AMA)
Lu, Dan& Jiang, Junfeng& Liang, Zhongjie& Sun, Maomin& Luo, Cheng& Shen, Bairong…[et al.]. Molecular Dynamic Simulation to Explore the Molecular Basis of Btk-PH Domain Interaction with Ins(1,3,4,5)P4. The Scientific World Journal. 2013. Vol. 2013, no. 2013, pp.1-10.
https://search.emarefa.net/detail/BIM-1033073
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-1033073