177D

SOLUTION STRUCTURE AND HYDRATION PATTERNS OF A PYRIMIDINE(DOT)PURINE(DOT)PYRIMIDINE DNA TRIPLEX CONTAINING A NOVEL T(DOT)CG TRIPLE

Summary for 177D

• Entry DOI: 10.2210/pdb177d/pdb
• Descriptor: DNA (5'-D(*GP*AP*AP*CP*AP*GP*GP*TP*TP*TP*TP*T*CP*CP*TP*GP*TP*TP*CP*TP*TP*TP*TP*T*CP*TP*TP*TP*TP*CP*C)-3') (1 entity in total)
• Functional Keywords: dna, triplex
• Total number of polymer chains: 1
• Total formula weight: 9407.04

Authors

Radhakrishnan, I.,Patel, D.J. (deposition date: 1994-05-24, release date: 1994-10-15, Last modification date: 2024-05-22)

Primary citation

Radhakrishnan, I.,Patel, D.J.
Solution structure and hydration patterns of a pyrimidine.purine.pyrimidine DNA triplex containing a novel T.CG base-triple.
J.Mol.Biol., 241:600-619, 1994

PubMed Abstract: The solution structure of a pyrimidine.purine.pyrimidine DNA triplex containing a novel T.CG base-triple has been determined via two and three-dimensional NMR spectroscopy and restrained molecular dynamics simulations incorporating explicit solvent and counter-ions. The T.CG triple, which expands the triplex code, is stabilized by a single hydrogen bond between the O-2 atom of thymine and the free amino proton of cytosine in the Watson-Crick C.G base-pair. This hydrogen bonding alignment produces large variations in helical twist at the dinucleotide steps involving the thymine residue. Localized structural perturbations in the purine-rich strand of the molecule are observed around the cytosine residue in the T.CG triple. Globally, the triplex resembles the solution structure of a previously solved pyrimidine.purine.pyrimidine DNA triplex containing an unusual G.TA triple. Also conserved are the sites and patterns of hydration in the two triplexes.

PubMed: 8057381
DOI: 10.1006/jmbi.1994.1534

Experimental method

SOLUTION NMR