1DK6

NMR structure analysis of the DNA nine base pair duplex D(CATGAGTAC) D(GTAC(NP3)CATG)

Summary for 1DK6

• Entry DOI: 10.2210/pdb1dk6/pdb
• Descriptor: 5'-D(CP*AP*TP*GP*AP*GP*TP*AP*CP*)-3', 5'-D(GP*TP*AP*CP*(NP3)P*CP*AP*TP*GP*)-3' (2 entities in total)
• Functional Keywords: dna double helix, 3-nitropyrrole, dna
• Total number of polymer chains: 2
• Total formula weight: 5456.61

Authors

Klewer, D.A.,Hoskins, A.,Davisson, V.J.,Bergstrom, D.E.,LiWang, A.C. (deposition date: 1999-12-06, release date: 2000-01-11, Last modification date: 2024-05-22)

Primary citation

Klewer, D.A.,Hoskins, A.,Zhang, P.,Davisson, V.J.,Bergstrom, D.E.,LiWang, A.C.
NMR structure of a DNA duplex containing nucleoside analog 1-(2'-deoxy-beta-D-ribofuranosyl)-3-nitropyrrole and the structure of the unmodified control.
Nucleic Acids Res., 28:4514-4522, 2000

PubMed Abstract: The three-dimensional structures of two DNA duplexes d(CATGAGTAC). d(GTACXCATG) (1) and d(CATGAGTAC).d(GTACTCATG) (2), where X represents 1-(2'-deoxy-beta-D-ribofuranosyl)-3-nitropyrrole, were solved using high resolution nuclear magnetic resonance spectroscopy and restrained molecular dynamics. Good convergence was observed between final structures derived from A- and B-form starting geometries for both 1 and 2. Structures of 1 and 2 are right-handed duplexes within the B-form conformational regime. Furthermore, the structures of 1 and 2 are highly similar, with differences in the structures localized to the vicinity of residue 14 (X versus T). The pyrrole group of 1 is in the syn conformation and it is displaced towards the major groove. Furthermore, unlike T14 in 2, the base of X14 has reduced pi-pi stacking interactions with C13 and C15 and the nitro group of X14 is pointing out of the major groove. The structures presented here establish the basis of the thermal data of DNA duplexes containing X and should be informative during the design of improved wild card nucleobase analogs.

PubMed: 11071940
DOI: 10.1093/nar/28.22.4514

Experimental method

SOLUTION NMR