title: Constructing HIV-1 integrase tetramer and exploring influences of metal ions on forming integrase-DNA complex.
abstract: HIV-1 integrase (IN) is essential for the replication of HIV-1 in human cells. At present, the complete structure of complex IN-DNA has not been resolved. In this paper, a HIV-1 IN tetramer model was built with homology modeling and molecular dynamics simulation approach, in which two Mg2+ ions were reasonably located in each catalytic core domain. Moreover, it was found that the AB and CD chains of HIV-1 IN tetramer were different in the structures and metal ions of HIV-1 IN tetramer might have great influences on DNA locating on IN. These findings may provide a more complete structural basis for guiding drug discovery and revealing integration mechanism.
authors.affiliation: College of Life Science and Bioengineering, Beijing University of Technology, Beijing 100022, China.
authors.forename: Li-Dong
authors.initials: LD
authors.lastname: Wang
authors.forename: Chun-Li
authors.initials: CL
authors.lastname: Liu
authors.forename: Wei-Zu
authors.initials: WZ
authors.lastname: Chen
authors.forename: Cun-Xin
authors.initials: CX
authors.lastname: Wang
mesh_terms: D020134:Catalytic Domain; D002413:Cations, Divalent / Q000737:chemistry; D004279:DNA, Viral / Q000737:chemistry*; D019427:HIV Integrase / Q000737:chemistry*; D015497:HIV-1 / Q000201:enzymology*; D008274:Magnesium / Q000737:chemistry*; D008958:Models, Molecular
chemical_list: D002413:Cations, Divalent; D004279:DNA, Viral; D019427:HIV Integrase; D008274:Magnesium