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J Mol Graph Model. 2006 Oct;25(2):261-74. Epub 2006 Feb 14.

The prediction of the wild-type telomerase RNA pseudoknot structure and the pivotal role of the bulge in its formation.

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1
Center for Cancer Research Nanobiology Program, National Cancer Institute, NCI-Frederick, National Institutes of Health, Building 469, Room 150, Frederick, MD 21702, United States.

Abstract

In this study, the three-dimensional structure of the wild-type human telomerase RNA pseudoknot was predicted via molecular modeling. The wild-type pseudoknot structure is then compared to the recent NMR solution structure of the telomerase pseudoknot, which does not contain the U177 bulge. The removal of the bulge from the pseudoknot structure results in higher stability and significant reduction of activity of telomerase. We show that the effect of the bulge on the structure results in a significant transformation of the pseudoknot junction region where the starting base pairs are disrupted and unique triple base pairs are formed. We found that the formation of the junction region is greatly influenced by interactions of the U177 bulge with loop residues and rotation of residue A174. Moreover, this is the first study to our knowledge where a structure as complex as the pseudoknot has been solved by purely theoretical methods.

PMID:
16481205
DOI:
10.1016/j.jmgm.2006.01.003
[Indexed for MEDLINE]
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