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摘要:
The biological function of HIV-1 integrase (IN) is to integrate viral DNA into the host cell chromosome. and the specific binding of IN with viral DNA is a precondition for IN to function correctly. Beforehand, the binding mode of IN dimer (IN2) with the 27 bp segment of viral DNA before 3' processing (3'-P) was obtained via a molecular docking method. Based on the binding mode, the aim of this article was to explore the changes of motive mode and correlative motion for the IN2 and DNA systems after their binding through dynamical cross-correlation map (DCCM) and principal component analysis (PCA). Finally, solvent effect during the association was analyzed briefly. The results show that there is a significantly increased positive correlation in the interface region between IN2 and viral DNA, and some obvious motive mode changes of the two systems (IN2 and DNA) were also observed after their binding. It was found that water molecules played an important role in the recognition between IN2 and viral DNA through analyzing the water-mediated hydrogen bonds.
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来源 :
CHINESE JOURNAL OF CHEMISTRY
ISSN: 1001-604X
年份: 2010
期: 1
卷: 28
页码: 33-40
5 . 4 0 0
JCR@2022
ESI学科: CHEMISTRY;
JCR分区:3
中科院分区:4
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