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BMRB: 19592


19592
2MG8
Molecular Binding of TFF1 Estrogen Response Element by a DNA Bis-intercalating Anticancer Drug XR5944
Authors
Lin, C.
Assembly
Molecular Binding of TFF1 Estrogen Response Element
Entity
1. DNA Strand 1 (polymer, Thiol state: not present), 15 monomers, 4697.982 Da Detail

AGGTCACGGT GGCCA


2. DNA Strand 2 (polymer, Thiol state: not present), 15 monomers, 4608.920 Da Detail

TGGCCACCGT GACCT


3. 1-METHYL-9-[12-(9-METHYLPHENAZIN-10-IUM-1-YL)-12-OXO-2,11-DIAZA-5,8-DIAZONIADODEC-1-ANOYL]PHENAZIN-10-IUM (non-polymer), 590.718 × 2 Da
Total weight
10488.338 Da
Max. entity weight
4697.982 Da
Exptl. method
solution NMR
Data set
assigned_chemical_shifts
Chem. Shift Complete
Sequence coverage: 100.0 %, Completeness: 90.5 %, Completeness (bb): 99.5 % Detail
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Polymer type: polydeoxyribonucleotide

Total1H
All90.5 % (267 of 295)90.5 % (267 of 295)
Suger, PO499.5 % (209 of 210)99.5 % (209 of 210)
Nucleobase68.2 % (58 of 85)68.2 % (58 of 85)
Aromatic88.3 % (53 of 60)88.3 % (53 of 60)
Methyl100.0 % (5 of 5)100.0 % (5 of 5)

1. DNA Strand 1

AGGTCACGGT GGCCA

2. DNA Strand 2

TGGCCACCGT GACCT

Show sample condition
Sample

Solvent system 100% D2O, Pressure 1 atm, Temperature 273 K, pH 7


#NameIsotope labelingTypeConcentration
1DNA (5'-D(*(X)*(X))-3')natural abundance200.0 ~ 300.0 uM
2sodium phosphatenatural abundance50 mM
3D2Onatural abundance100 %

Release date
2014-04-10
Citation
Solution structure of a 2:1 complex of anticancer drug XR5944 with TFF1 estrogen response element: insights into DNA recognition by a bis-intercalator
Lin, C., Mathad, R.I., Zhang, Z., Sidell, N., Yang, D.
Nucleic Acids Res. (2014), 42, 6012-6024, PubMed 24711371 , DOI 10.1093/nar/gku219 ,
Experiments performed 1 experiments Detail
NMR combined restraints 3 contents Detail
Keywords breast cancer drug, DNA bis-intercalation, ERE-targeting small molecule anticancer drug, NMR solution structure, TFF1 estrogen response elemnt