BMRB: 16222

NMR Structure of Aflatoxin Formamidopyrimidine alpha-anomer in duplex DNA

Authors

Brown, K.L.

Assembly

5'-D(*DCP*DTP*DAP*DTP*(FAG)P*DAP*DTP*DTP*DCP*DA)-3'

Entity

1. Aflatoxin B1 Formamidopyrimidine (polymer, Thiol state: not present), 10 monomers, 3428.263 Da Detail

CTATXATTCA

2. DNA (5'-D(*DTP*DGP*DAP*DAP*DTP*DCP*DAP*DTP*DAP*DG)-3') (polymer, Thiol state: not present), 10 monomers, 3131.013 Da Detail

TGAATCATAG

Total weight

6559.276 Da

Max. entity weight

3428.263 Da

Source organism

Aspergillus flavus

Exptl. method

solution NMR

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 95.0 %, Completeness: 95.7 %, Completeness (bb): 97.0 % Detail

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Polymer type: polydeoxyribonucleotide

	Total	1H
All	95.7 % (176 of 184)	95.7 % (176 of 184)
Suger, PO4	97.0 % (129 of 133)	97.0 % (129 of 133)
Nucleobase	92.2 % (47 of 51)	92.2 % (47 of 51)
Aromatic	92.1 % (35 of 38)	92.1 % (35 of 38)
Methyl	100.0 % (7 of 7)	100.0 % (7 of 7)

1. Aflatoxin B1 Formamidopyrimidine

CTATXATTCA

2. DNA (5'-D(*DTP*DGP*DAP*DAP*DTP*DCP*DAP*DTP*DAP*DG)-3')

TGAATCATAG

Show sample condition

Sample #1

Solvent system 100% D2O, Pressure 1 atm, Temperature 280 K, pH 8.7, Details 0.02 M Sodium Phosphate, 0.1 M NaCl, 10 uM NaN3, 50 uM Na2EDTA

#	Name	Isotope labeling	Type	Concentration
1	2'-DEOXYCYTIDINE-5'-MONOPHOSPHATE	natural abundance		1 (±0.2) mM
2	THYMIDINE-5'-MONOPHOSPHATE	natural abundance		1 (±0.2) mM
3	2'-DEOXYADENOSINE-5'-MONOPHOSPHATE	natural abundance		1 (±0.2) mM
4	Aflatoxin B1 Formamidopyrimidine	natural abundance		1 (±0.2) mM
5	2'-DEOXYGUANOSINE-5'-MONOPHOSPHATE	natural abundance		1 (±0.2) mM
6	D2O	natural abundance		100 %
7	Sodium Phosphate	natural abundance		0.02 M
8	NaCl	natural abundance		0.1 M
9	NaN3	natural abundance		10 uM
10	Na2EDTA	natural abundance		50 uM
11	DNA_(5'-D(*DTP*DGP*DAP*DAP*DTP*DCP*DAP*DTP*DAP*DG)-3')_	natural abundance

Sample #2

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 280 K, pH 8.7, Details 0.02 M Sodium Phosphate, 0.1 M NaCl, 10 uM NaN3, 50 uM Na2EDTA

#	Name	Isotope labeling	Type	Concentration
12	2'-DEOXYCYTIDINE-5'-MONOPHOSPHATE	natural abundance		1 (±0.2) mM
13	THYMIDINE-5'-MONOPHOSPHATE	natural abundance		1 (±0.2) mM
14	2'-DEOXYADENOSINE-5'-MONOPHOSPHATE	natural abundance		1 (±0.2) mM
15	Aflatoxin B1 Formamidopyrimidine	natural abundance		1 (±0.2) mM
16	2'-DEOXYGUANOSINE-5'-MONOPHOSPHATE	natural abundance		1 (±0.2) mM
17	H2O	natural abundance		90 %
18	D2O	natural abundance		10 %
19	Sodium Phosphate	natural abundance		0.02 M
20	NaCl	natural abundance		0.1 M
21	NaN3	natural abundance		10 uM
22	Na2EDTA	natural abundance		50 uM
23	DNA_(5'-D(*DTP*DGP*DAP*DAP*DTP*DCP*DAP*DTP*DAP*DG)-3')_	natural abundance		1 mM

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Release date

2009-11-22

Citation

Structural perturbations induced by the alpha-anomer of the aflatoxin B(1) formamidopyrimidine adduct in duplex and single-strand DNA
Brown, K.L., Voehler, M.W., Magee, S.M., Harris, C.M., Harris, T.M., Stone, M.P.
J. Am. Chem. Soc. (2009), 131, 16096-16107, PubMed 19831353 , DOI 10.1021/ja902052v , Abstract

Entries sharing articles BMRB: 1 entries Detail

Experiments performed 4 experiments Detail