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 | 69.7 % (122 of 175) | 69.7 % (122 of 175) |
Suger, PO4 | 71.4 % (90 of 126) | 71.4 % (90 of 126) |
Nucleobase | 65.3 % (32 of 49) | 65.3 % (32 of 49) |
Aromatic | 75.0 % (27 of 36) | 75.0 % (27 of 36) |
Methyl | 100.0 % (5 of 5) | 100.0 % (5 of 5) |
1. entity 1
CCAAGATAG2. entity 2
CTATCTTGGSolvent system 100% D2O, Pressure 1 atm, Temperature 285 K, pH 6.3, Details 0.8 mM DNA hairpin, 10 mM Tris-d11 buffer, 10 mM sodium chloride, 0.14 mM EDTA, 0.4 mM DSS, 0.8 mM DB2277 molecule, 100% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | DB2277 molecule | natural abundance | 0.8 mM | |
2 | DNA hairpin | natural abundance | 0.8 mM | |
3 | DNA hairpin | natural abundance | 0.8 mM | |
4 | DSS | natural abundance | 0.4 mM | |
5 | EDTA | natural abundance | 0.14 mM | |
6 | Tris-d11 buffer | natural abundance | 10 mM | |
7 | sodium chloride | natural abundance | 10 mM |