NMR and Restrained Molecular Dynamics Determination of the Structure of an Aza-Benzimidazole Derivative Complex with the DNA Minor Groove of an -AAGATA- Sequence
Polymer type: polydeoxyribonucleotide
Total | 1H | |
---|---|---|
All | 69.1 % (121 of 175) | 69.1 % (121 of 175) |
Suger, PO4 | 71.4 % (90 of 126) | 71.4 % (90 of 126) |
Nucleobase | 63.3 % (31 of 49) | 63.3 % (31 of 49) |
Aromatic | 72.2 % (26 of 36) | 72.2 % (26 of 36) |
Methyl | 100.0 % (5 of 5) | 100.0 % (5 of 5) |
1. DNA (5'-D(*CP*CP*AP*AP*GP*AP*TP*AP*G)-3')
CCAAGATAG2. DNA (5'-D(*CP*TP*AP*TP*CP*TP*TP*GP*G)-3')
CTATCTTGGSolvent system 100% D2O, Pressure 1 atm, Temperature 285 K, pH 6.3, Details 0.54 mM DNA hairpin, 10 mM Tris-d11 buffer, 10 mM sodium chloride, 0.14 mM EDTA, 0.4 mM DSS, 100% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | DNA (5'-D(*CP*CP*AP*AP*GP*AP*TP*AP*G)-3') | natural abundance | 0.54 mM | |
2 | DNA (5'-D(*CP*TP*AP*TP*CP*TP*TP*GP*G)-3') | natural abundance | 0.54 mM | |
3 | DSS | natural abundance | 0.4 mM | |
4 | EDTA | natural abundance | 0.14 mM | |
5 | Tris-d11 buffer | natural abundance | 10 mM | |
6 | sodium chloride | natural abundance | 10 mM |