No data available.
Please log in to see this content.
You have no subscription access to this content.
No metrics data to plot.
The attempt to load metrics for this article has failed.
The attempt to plot a graph for these metrics has failed.
The full text of this article is not currently available.
Communications: Electron polarization critically stabilizes the complex in the catalytic core domain of HIV-1 integrase
1.P. O. Brown, Retroviruses (Cold Spring Harbor, New York, 1998), pp. 161–203.
20.W. Weber, H. Demirdjian, R. D. Lins, J. M. Briggs, R. Ferreira, and J. A. McCammon, J. Biomol. Struct. Dyn. 16, 733 (1998).
23.G. A. Kaminski, H. A. Stern, B. J. Berne, R. A. Friesner, Y. X. X. Cao, R. B. Murphy, R. H. Zhou, and T. A. Halgren, J. Comput. Chem. 23, 1515 (2002).
32.Y. Goldgur, R. Craigie, G. H. Cohen, T. Fujiwara, T. Yoshinaga, T. Fujishita, H. Sugimoto, T. Endo, H. Murai, and D. R. Davies, Proc. Natl. Acad. Sci. U.S.A. 96, 13040 (1999).
33.M. J. Frisch, G. W. Trucks, H. B. Schlegel et al., GAUSSIAN03, Revision E.01, Gaussian, Inc., Wallingford, CT, 2004.
34.D. A. Case, T. A. Darden, T. E. Cheatham III et al., AMBER9, University of California, San Francisco, 2006.
Article metrics loading...
In this paper, we present a detailed dynamics study of the catalytic core domain (CCD) of HIV-1 integrase using both polarized and nonpolarized force fields. The numerical results reveal the critical role of proteinpolarization in stabilizing coordination complex in CCD. Specifically, when nonpolarized force field is used, a remarkable drift of the complex away from its equilibrium position is observed, which causes the binding site blocked by the complex. In contrast, when polarized force field is employed in MD simulation, HIV-1 integrase CCD structure is stabilized and both the position of the complex and the binding site are well preserved. The detailed analysis shows the transition of -helix to -helix adjacent to the catalytic loop (residues 139–147), which correlates with the dislocation of the complex. The current study demonstrates the importance of electronic polarization of protein in stabilizing the metal complex in the catalytic core domain of HIV-1 integrase.
Full text loading...
Most read this month