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BMRB: 19659


19659
2MHX
Structure of Exocyclic R,R N6,N6-(2,3-Dihydroxy-1,4-butadiyl)-2'-Deoxyadenosine Adduct Induced by 1,2,3,4-Diepoxybutane in DNA
Authors
Kowal, E.A., Seneviratne, U., Wickramaratne, S., Doherty, K.E., Cao, X., Tretyakova, N., Stone, M.P.
Assembly
RHB Modified duplex
Entity
1. DNA (5'-D(*CP*GP*GP*AP*CP*(RBD)P*AP*GP*AP*AP*G)-3') (polymer, Thiol state: not present), 11 monomers, 3567.340 Da Detail

CGGACXAGAA G


2. DNA (5'-D(*CP*TP*TP*CP*TP*TP*GP*TP*CP*CP*G)-3') (polymer, Thiol state: not present), 11 monomers, 3354.117 Da Detail

CTTCTTGTCC G


Total weight
6921.457 Da
Max. entity weight
3567.34 Da
Exptl. method
solution NMR
Data set
assigned_chemical_shifts, homonucl_NOEs
Chem. Shift Complete
Sequence coverage: 95.5 %, Completeness: 85.9 %, Completeness (bb): 95.9 % Detail
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Polymer type: polydeoxyribonucleotide

Total1H
All85.9 % (177 of 206)85.9 % (177 of 206)
Suger, PO495.9 % (141 of 147)95.9 % (141 of 147)
Nucleobase61.0 % (36 of 59)61.0 % (36 of 59)
Aromatic73.8 % (31 of 42)73.8 % (31 of 42)
Methyl100.0 % (5 of 5)100.0 % (5 of 5)

1. DNA (5'-D(*CP*GP*GP*AP*CP*(RBD)P*AP*GP*AP*AP*G)-3')

CGGACXAGAA G

2. DNA (5'-D(*CP*TP*TP*CP*TP*TP*GP*TP*CP*CP*G)-3')

CTTCTTGTCC G

Show sample condition
Sample #1

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


#NameIsotope labelingTypeConcentration
1DNA (5'-D(*CP*GP*GP*AP*CP*(RBD)P*AP*GP*AP*AP*G)-3')natural abundance0.7 mM
2DNA (5'-D(*CP*TP*TP*CP*TP*TP*GP*TP*CP*CP*G)-3')natural abundance0.7 mM
3sodium chloridenatural abundance100 mM
4EDTAnatural abundance50 uM
5sodium phosphatenatural abundance10 mM
6D2Onatural abundance100 %
Sample #2

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 288 K, pH 7


#NameIsotope labelingTypeConcentration
7DNA (5'-D(*CP*GP*GP*AP*CP*(RBD)P*AP*GP*AP*AP*G)-3')natural abundance0.7 mM
8DNA (5'-D(*CP*TP*TP*CP*TP*TP*GP*TP*CP*CP*G)-3')natural abundance0.7 mM
9sodium chloridenatural abundance100 mM
10EDTAnatural abundance50 uM
11sodium phosphatenatural abundance10 mM
12H2Onatural abundance90 %
13D2Onatural abundance10 %

Release date
2014-05-26
Citation 1
Structures of exocyclic R,R- and S,S-N(6),N(6)-(2,3-dihydroxybutan-1,4-diyl)-2'-deoxyadenosine adducts induced by 1,2,3,4-diepoxybutane
Kowal, E.A., Seneviratne, U., Wickramaratne, S., Doherty, K.E., Cao, X., Tretyakova, N., Stone, M.P.
Chem. Res. Toxicol. (2014), 27, 805-817, PubMed 24741991 , DOI 10.1021/tx400472p ,
Show more 1 citaion
Citation 2
Structures of Exocyclic R,R- and S,S N6,N6-(2,3-Dihydroxy-1,4-butadiyl(-2'-Deoxyadenosine Adducts Induced by 1,2,3,4-Diepoxybutane
Kowal, E.A., Seneviratne, U., Wickramaratne, S., Doherty, K.E., Cao, X., Tretyakova, N., Stone, M.P.
Chem. Res. Toxicol.
Entries sharing articles BMRB: 1 entries Detail
  BMRB: 19661 released on 2014-05-26
    Title Structure of Exocyclic S,S N6,N6-(2,3-Dihydroxy-1,4-butadiyl)-2'-Deoxyadenosine Adduct Induced by 1,2,3,4-Diepoxybutane in DNA
Experiments performed 4 experiments Detail
NMR combined restraints 5 contents Detail
Keywords 11 mer, B-form DNA, DEB induced adduct, DHB-dA adduct, DNA, n-ras Codon 61 sequence, R, R N6, N6-(2, 3-Dihydroxy-1, 4-butadiyl)-2'-Deoxyadenosine Adduct