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BMRB: 18762


18762
2LZK
NMR solution structure of an N2-guanine DNA adduct derived from the potent tumorigen dibenzo[a,l]pyrene: Intercalation from the minor groove with ruptured Watson-Crick base pairing
Authors
Tang, Y., Liu, Z., Ding, S., Lin, C.H., Cai, Y., Rodriguez, F.A., Sayer, J.M., Jerina, D.M., Amin, S., Broyde, S., Geacintov, N.E.
Assembly
N2-guanine DNA adduct derived from the potent tumorigen dibenzo[a,l]pyrene
Entity
1. DNA (5'-D(*CP*CP*AP*TP*CP*GP*CP*TP*AP*CP*C)-3') (polymer), 11 monomers, 3317.110 Da Detail

CCATCGCTAC C


2. DNA (5'-D(*GP*GP*TP*AP*GP*CP*GP*AP*TP*GP*G)-3') (polymer), 11 monomers, 3517.230 Da Detail

GGTAGCGATG G


3. 1,3-DIAMINOBENZYL PHENYLALANINE (non-polymer), 122.168 Da
Total weight
6956.508 Da
Max. entity weight
3517.23 Da
Exptl. method
solution NMR
Data set
assigned_chemical_shifts
Chem. Shift Complete
Sequence coverage: 100.0 %, Completeness: 61.1 %, Completeness (bb): 63.0 % Detail
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Polymer type: polydeoxyribonucleotide

Total1H
All61.1 % (132 of 216)61.1 % (132 of 216)
Suger, PO463.0 % (97 of 154)63.0 % (97 of 154)
Nucleobase56.5 % (35 of 62)56.5 % (35 of 62)
Aromatic70.5 % (31 of 44)70.5 % (31 of 44)
Methyl100.0 % (4 of 4)100.0 % (4 of 4)

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

CCATCGCTAC C

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

GGTAGCGATG G

Show sample condition
Sample #1

Solvent system 100% D2O, pH 6.8


#NameIsotope labelingTypeConcentration
1DNA duplexnatural abundance1.5 mM
2sodium phosphatenatural abundance10 mM
3sodium chloridenatural abundance100 mM
4DSSnatural abundance25 nM
5D2Onatural abundance100 %
Sample #2

Solvent system 90% H2O/10% D2O, pH 6.8


#NameIsotope labelingTypeConcentration
6DNA duplexnatural abundance1.5 mM
7sodium phosphatenatural abundance10 mM
8sodium chloridenatural abundance100 mM
9DSSnatural abundance25 nM
10H2Onatural abundance90 %
11D2Onatural abundance10 %

Release date
2012-11-19
Citation
Nuclear magnetic resonance solution structure of an N(2)-guanine DNA adduct derived from the potent tumorigen dibenzo[a,l]pyrene: intercalation from the minor groove with ruptured Watson-Crick base pairing
Tang, Y., Liu, Z., Ding, S., Lin, C.H., Cai, Y., Rodriguez, F.A., Sayer, J.M., Jerina, D.M., Amin, S., Broyde, S., Geacintov, N.E.
Biochemistry (2012), 51, 9751-9762, PubMed 23121427 , DOI 10.1021/bi3013577 ,
Experiments performed 3 experiments Detail
NMR combined restraints 3 contents Detail
Keywords 14R (+)-trans-anti-DB[a, l]P-N2-dG, DNA adduct