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BMRB: 30577

NMR structure of the 2:1 complex of a carbazole derivative BMVC bound to c-MYC G-quadruplex
Authors
Lin, C., Liu, W., Yang, D.
Assembly
DNA (5'-D(*TP*GP*AP*GP*GP*GP*TP*GP*GP*GP*TP*AP*GP*GP*GP*TP*GP*GP*GP*TP*AP*A)-3')
Entity
1. DNA (5'-D(*TP*GP*AP*GP*GP*GP*TP*GP*GP*GP*TP*AP*GP*GP*GP*TP*GP*GP*GP*TP*AP*A)-3'), entity 1 (polymer, Thiol state: not present), 22 monomers, 7071.480 Da Detail

TGAGGGTGGG TAGGGTGGGT AA


2. DNA (5'-D(*TP*GP*AP*GP*GP*GP*TP*GP*GP*GP*TP*AP*GP*GP*GP*TP*GP*GP*GP*TP*AP*A)-3'), entity BO6 (non-polymer), 403.518 × 2 Da
Total weight
7878.516 Da
Max. entity weight
7071.48 Da
Source organism
Homo sapiens
Exptl. method
solution NMR
Data set
assigned_chemical_shifts
Chem. Shift Complete
Sequence coverage: 100.0 %, Completeness: 95.1 %, Completeness (bb): 98.7 % Detail
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Polymer type: polydeoxyribonucleotide

Total1H
All95.1 % (193 of 203)95.1 % (193 of 203)
Suger, PO498.7 % (152 of 154)98.7 % (152 of 154)
Nucleobase83.7 % (41 of 49)83.7 % (41 of 49)
Aromatic81.8 % (36 of 44)81.8 % (36 of 44)
Methyl100.0 % (5 of 5)100.0 % (5 of 5)

1. entity 1

TGAGGGTGGG TAGGGTGGGT AA

Show sample condition
Sample

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7, Details 2 mM DNA (5'-D(*TP*GP*AP*GP*GP*GP*TP*GP*GP*GP*TP*AP*GP*GP*GP*TP*GP*GP*GP*TP*AP*A)-3'), 3 mM BMVC, 25 mM potassium phosphate, 70 mM potassium chloride, 90% H2O/10% D2O


#NameIsotope labelingTypeConcentration
1DNA (5'-D(*TP*GP*AP*GP*GP*GP*TP*GP*GP*GP*TP*AP*GP*GP*GP*TP*GP*GP*GP*TP*AP*A)-3')natural abundance2 mM
2BMVCnatural abundance3 mM
3potassium phosphatenatural abundance25 mM
4potassium chloridenatural abundance70 mM

Release date
2019-05-01
Citation
Structures of 1:1 and 2:1 complexes of BMVC and MYC promoter G-quadruplex reveal a mechanism of ligand conformation adjustment for G4-recognition
Liu, W., Lin, C., Wu, G., Dai, J., Chang, T.C., Yang, D.
Nucleic Acids Res. (2019), 47, 11931-11942, PubMed 31740959 , DOI 10.1093/nar/gkz1015 ,
Experiments performed 3 experiments Detail
Chemical shift validation 4 contents Detail
Keywords BMVC, DNA, G-quadruplex DNA, drug-DNA complex