The 1.8 å crystal structure of a statically disordered 17 base-pair RNA duplex: principles of RNA crystal packing and its effect on nucleic acid structure 1 1Edited by I. Tinoco

1999 ◽  
Vol 285 (4) ◽  
pp. 1577-1588 ◽  
Author(s):  
Sapan A Shah ◽  
Axel T Brunger
Keyword(s):  
Crystal Structure ◽  
Nucleic Acid ◽  
Base Pair ◽  
Crystal Packing ◽  
Nucleic Acid Structure ◽  
Acid Structure

scholarly journals Molecular Dynamics Simulation of Homo-DNA: The Role of Crystal Packing in Duplex Conformation

Crystals ◽  
2019 ◽  
Vol 9 (10) ◽  
pp. 532
Author(s):  
Jonathan H. Sheehan ◽  
Jarrod A. Smith ◽  
Pradeep S. Pallan ◽  
Terry P. Lybrand ◽  
Martin Egli
Keyword(s):  
Crystal Structure ◽  
Molecular Dynamics ◽  
Nucleic Acid ◽  
Base Pair ◽  
Crystal Packing ◽  
Md Simulations ◽  
Conformational Flexibility ◽  
Dynamics Simulation ◽  
Dna Duplex ◽  
Solution Studies

The (4′→6′)-linked DNA homolog 2′,3′-dideoxy-β-D-glucopyranosyl nucleic acid (dideoxy-glucose nucleic acid or homo-DNA) exhibits stable self-pairing of the Watson–Crick and reverse-Hoogsteen types, but does not cross-pair with DNA. Molecular modeling and NMR solution studies of homo-DNA duplexes pointed to a conformation that was nearly devoid of a twist and a stacking distance in excess of 4.5 Å. By contrast, the crystal structure of the homo-DNA octamer dd(CGAATTCG) revealed a right-handed duplex with average values for helical twist and rise of ca. 15° and 3.8 Å, respectively. Other key features of the structure were strongly inclined base-pair and backbone axes in the duplex with concomitant base-pair slide and cross-strand stacking, and the formation of a dimer across a crystallographic dyad with inter-duplex base swapping. To investigate the conformational flexibility of the homo-DNA duplex and a potential influence of lattice interactions on its geometry, we used molecular dynamics (MD) simulations of the crystallographically observed dimer of duplexes and an isolated duplex in the solution state. The dimer of duplexes showed limited conformational flexibility, and key parameters such as helical rise, twist, and base-pair slide exhibited only minor fluctuations. The single duplex was clearly more flexible by comparison and underwent partial unwinding, albeit without significant lengthening. Thus, base stacking was preserved in the isolated duplex and two adenosines extruded from the stack in the dimer of duplexes were reinserted into the duplex and pair with Ts in a Hoogsteen mode. Our results confirmed that efficient stacking in homo-DNA seen in the crystal structure of a dimer of duplexes was maintained in the separate duplex. Therefore, lattice interactions did not account for the different geometries of the homo-DNA duplex in the crystal and earlier models that resembled inclined ladders with large base-pair separations that precluded efficient stacking.

ChemInform Abstract: Applications of Psoralens as Probes of Nucleic Acid Structure and Function

ChemInform ◽  
2010 ◽  
Vol 22 (16) ◽  
pp. no-no
Author(s):  
Y. B. SHI ◽  
S. E. LIPSON ◽  
D. Y. CHI ◽  
H. P. SPIELMANN ◽  
J. A. MONFORTE ◽  
...  
Keyword(s):  
Nucleic Acid ◽  
Structure And Function ◽  
Nucleic Acid Structure ◽  
And Function ◽  
Acid Structure

scholarly journals 2P123 Bacterial ribosomal RNA as a target for sequence-specific inhibition(05A. Nucleic acid: Structure & Property,Poster)

2013 ◽  
Vol 53 (supplement1-2) ◽  
pp. S179
Author(s):  
Joanna Tyylska ◽  
Sapna G. Thoduka ◽  
Zofia Dabrowska ◽  
Anna Gorska ◽  
Maciej Jasinski ◽  
...  
Keyword(s):  
Nucleic Acid ◽  
Ribosomal Rna ◽  
Specific Inhibition ◽  
Structure Property ◽  
Nucleic Acid Structure ◽  
Acid Structure
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