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BMRB: 25672


25672
2N4M
Base-displaced intercalated structure of the N-(2'deoxyguanosin-8-yl)-3-aminobenzanthrone DNA adduct
Authors
Politica, D.A., Stone, M.P., Malik, C.K., Basu, A.K.
Assembly
N-(2'deoxyguanosin-8-yl)-3-aminobenzanthrone DNA adduct
Entity
1. DNA (5'-D(*GP*TP*GP*CP*(ABG)P*TP*GP*TP*TP*TP*GP*T)-3') (polymer, Thiol state: not present), 12 monomers, 4021.642 Da Detail

GTGCXTGTTT GT


2. DNA (5'-D(*AP*CP*AP*AP*AP*CP*AP*CP*GP*CP*AP*C)-3') (polymer, Thiol state: not present), 12 monomers, 3672.370 Da Detail

ACAAACACGC AC


Total weight
7694.012 Da
Max. entity weight
4021.642 Da
Source organism
Homo sapiens
Exptl. method
solution NMR
Data set
assigned_chemical_shifts
Chem. Shift Complete
Sequence coverage: 95.8 %, Completeness: 70.2 %, Completeness (bb): 72.7 % Detail
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Polymer type: polydeoxyribonucleotide

Total1H
All70.2 % (158 of 225)70.2 % (158 of 225)
Suger, PO472.7 % (117 of 161)72.7 % (117 of 161)
Nucleobase64.1 % (41 of 64)64.1 % (41 of 64)
Aromatic76.1 % (35 of 46)76.1 % (35 of 46)
Methyl100.0 % (6 of 6)100.0 % (6 of 6)

1. DNA (5'-D(*GP*TP*GP*CP*(ABG)P*TP*GP*TP*TP*TP*GP*T)-3')

GTGCXTGTTT GT

2. DNA (5'-D(*AP*CP*AP*AP*AP*CP*AP*CP*GP*CP*AP*C)-3')

ACAAACACGC AC

Show sample condition
Sample #1

Solvent system 100% D2O, Pressure 1 atm, Temperature 288 K, pH 7


#NameIsotope labelingTypeConcentration
1DNA (5'-D(*GP*TP*GP*CP*(ABG)P*TP*GP*TP*TP*TP*GP*T)-3')natural abundance352 uM
2DNA (5'-D(*AP*CP*AP*AP*AP*CP*AP*CP*GP*CP*AP*C)-3')natural abundance352 uM
3sodium phosphatenatural abundance10 mM
4sodium chloridenatural abundance100 mM
5EDTAnatural abundance50 uM
Sample #2

Solvent system 100% D2O, Pressure 1 atm, Temperature 288 K, pH 7


#NameIsotope labelingTypeConcentration
6DNA (5'-D(*GP*TP*GP*CP*(ABG)P*TP*GP*TP*TP*TP*GP*T)-3')natural abundance521 uM
7DNA (5'-D(*AP*CP*AP*AP*AP*CP*AP*CP*GP*CP*AP*C)-3')natural abundance521 uM
8sodium phosphatenatural abundance10 mM
9sodium chloridenatural abundance100 mM
10EDTAnatural abundance50 uM

Release date
2016-02-16
Citation
Base-Displaced Intercalated Structure of the N-(2'-Deoxyguanosin-8-yl)-3-aminobenzanthrone DNA Adduct
Politica, D.A., Malik, C.K., Basu, A.K., Stone, M.P.
Chem. Res. Toxicol. (2015), 28, 2253-2266, PubMed 26641105 , DOI 10.1021/acs.chemrestox.5b00277 ,
Experiments performed 4 experiments Detail
NMR combined restraints 4 contents Detail
Keywords Adduct, Aminobenzanthrone, DNA, DNA adduct, Guanine adduct, Lesion, Nitrobenzanthrone