Abstract:
:The human telomeric DNA sequence with four repeats can fold into a parallel-stranded propeller-type topology. NMR structures solved under molecular crowding experiments correlate with the crystal structures found with crystal-packing interactions that are effectively equivalent to molecular crowding. This topology has been used for rationalization of ligand design and occurs experimentally in a number of complexes with a diversity of ligands, at least in the crystalline state. Although G-quartet stems have been well characterized, the interactions of the TTA loop with the G-quartets are much less defined. To better understand the conformational variability and structural dynamics of the propeller-type topology, we performed molecular dynamics simulations in explicit solvent up to 1.5 μs. The analysis provides a detailed atomistic account of the dynamic nature of the TTA loops highlighting their interactions with the G-quartets including formation of an A:A base pair, triad, pentad and hexad. The results present a threshold in quadruplex simulations, with regards to understanding the flexible nature of the sugar-phosphate backbone in formation of unusual architecture within the topology. Furthermore, this study stresses the importance of simulation time in sampling conformational space for this topology.
journal_name
Nucleic Acids Resjournal_title
Nucleic acids researchauthors
Islam B,Sgobba M,Laughton C,Orozco M,Sponer J,Neidle S,Haider Sdoi
10.1093/nar/gks1331subject
Has Abstractpub_date
2013-02-01 00:00:00pages
2723-35issue
4eissn
0305-1048issn
1362-4962pii
gks1331journal_volume
41pub_type
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