BMRBj - BMREntryMaster

Found 1 Document (1.319 seconds)

BMRB: 5730

1N8C

1H Chemical Shift Assignments for a DNA Duplex with N6-Deoxyadenosine Adduct of (9S,10R)-9,10-Epoxy-7,8,9,10-tetrahydrobenzo[a]pyrene

Authors

Volk, D.E., Thiviyanathan, V., Rice, J.S., Luxon, B.A., Shah, J.H., Yagi, H., Sayer, J.M., Yeh, H.J.C., Jerina, D.M., Gorenstein, D.G.

Assembly

Benzo[a]Pyrene Adducted Adenine in a DNA duplex

Entity

1. Benzo[a]pyrene adducted DNA duplex (polymer, Thiol state: not present), 11 monomers, 3462.195 Da Detail

CGGTCACGAG G

2. Benzo[a]pyrene adducted DNA duplex (polymer, Thiol state: not present), 11 monomers, 3373.133 Da Detail

CCTCGTGACC G

3. 1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE (non-polymer), 304.339 Da

Total weight

7139.667 Da

Max. entity weight

3462.195 Da

Entity Connection

covalent 1 Detail

ID	Type	Value order	Atom ID 1	Atom ID 2
1	covalent	sing	1:DA6:N6	3:BAP1:C10

Exptl. method

NMR

Data set

assigned_chemical_shifts

Chem. Shift Complete1

Sequence coverage: 50.0 %, Completeness: 48.4 %, Completeness (bb): 50.0 % Detail

Polymer type: polydeoxyribonucleotide

	Total	¹H
All	48.4 % (105 of 217)	48.4 % (105 of 217)
Suger, PO4	50.0 % (77 of 154)	50.0 % (77 of 154)
Nucleobase	44.4 % (28 of 63)	44.4 % (28 of 63)
Aromatic	47.7 % (21 of 44)	47.7 % (21 of 44)
Methyl	33.3 % (1 of 3)	33.3 % (1 of 3)

1. Benzo[a]pyrene adducted DNA duplex

CGGTCACGAG G

2. Benzo[a]pyrene adducted DNA duplex

CCTCGTGACC G

Show sample condition

Sample

Pressure 1 atm, Temperature 278 (±1) K, pH 6.7 (±0.2)

#	Name	Concentration
1	Benzo[a]pyrene adducted DNA duplex	1.5 mM
2	Benzo[a]pyrene adducted DNA duplex	1.5 mM
3	(-)-7S,8R,9R-TRIHYDROXY-7,8,9,10-TETRAHYDRO BENZO[A]PYRENE	1.5 mM
4	Phosphates	20 mM
5	NaCl	57 mM
6	sodium azide	0.5 mM
7	H2O	90 %
8	D2O	10 %

Chem. Shift Complete2

Sequence coverage: 50.0 %, Completeness: 49.1 %, Completeness (bb): 50.0 % Detail

Polymer type: polydeoxyribonucleotide

	Total	¹H
All	49.1 % (213 of 434)	49.1 % (213 of 434)
Suger, PO4	50.0 % (154 of 308)	50.0 % (154 of 308)
Nucleobase	46.8 % (59 of 126)	46.8 % (59 of 126)
Aromatic	47.7 % (42 of 88)	47.7 % (42 of 88)
Methyl	50.0 % (3 of 6)	50.0 % (3 of 6)

1. Benzo[a]pyrene adducted DNA duplex

CGGTCACGAG G

2. Benzo[a]pyrene adducted DNA duplex

CCTCGTGACC G

Show sample condition

Sample

Pressure 1 atm, Temperature 278 (±1) K, pH 6.7 (±0.2)

#	Name	Concentration
1	Benzo[a]pyrene adducted DNA duplex	1.5 mM
2	Benzo[a]pyrene adducted DNA duplex	1.5 mM
3	(-)-7S,8R,9R-TRIHYDROXY-7,8,9,10-TETRAHYDRO BENZO[A]PYRENE	1.5 mM
4	Phosphates	20 mM
5	NaCl	57 mM
6	sodium azide	0.5 mM
7	H2O	90 %
8	D2O	10 %

Chem. Shift Complete3

Sequence coverage: 0.0 %, Completeness: 32.7 %, Completeness (bb): 33.3 % Detail

Polymer type: polydeoxyribonucleotide

	Total	¹H
All	32.7 % (213 of 651)	32.7 % (213 of 651)
Suger, PO4	33.3 % (154 of 462)	33.3 % (154 of 462)
Nucleobase	31.2 % (59 of 189)	31.2 % (59 of 189)
Aromatic	31.8 % (42 of 132)	31.8 % (42 of 132)
Methyl	33.3 % (3 of 9)	33.3 % (3 of 9)

1. Benzo[a]pyrene adducted DNA duplex

CGGTCACGAG G

2. Benzo[a]pyrene adducted DNA duplex

CCTCGTGACC G

Show sample condition

Sample

Pressure 1 atm, Temperature 278 (±1) K, pH 6.7 (±0.2)

#	Name	Concentration
1	Benzo[a]pyrene adducted DNA duplex	1.5 mM
2	Benzo[a]pyrene adducted DNA duplex	1.5 mM
3	(-)-7S,8R,9R-TRIHYDROXY-7,8,9,10-TETRAHYDRO BENZO[A]PYRENE	1.5 mM
4	Phosphates	20 mM
5	NaCl	57 mM
6	sodium azide	0.5 mM
7	H2O	90 %
8	D2O	10 %

Release date

2003-03-10

Citation 1

Solution structure of a cis-opened (10R)-N6-deoxyadenosine adduct of (9S,10R)-9,10-epoxy-7,8,9,10-tetrahydrobenzo[a]pyrene in a DNA duplex
Volk, D.E., Thiviyanathan, V., Rice, J.S., Luxon, B.A., Shah, J.H., Yagi, H., Sayer, J.M., Yeh, H.J.C., Jerina, D.M., Gorenstein, D.G.
Biochemistry (2003), 42, 1410-1420, PubMed 12578353 , DOI 10.1021/bi026745u , Abstract

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Citation 2

No title is available
null

Citation 3

No title is available
null

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Experiments performed 4 experiments Detail

1 2D NOESY

Instrument

#1 Model Varian UNITYplus (600 MHz)

#2 Model Varian Unityplus (750 MHz)

Sample #1

Pressure 1 atm, pH 6.7 (±0.2)

#	Name	Concentration
1	Benzo[a]pyrene adducted DNA duplex	1.5 mM
2	Benzo[a]pyrene adducted DNA duplex	1.5 mM
3	(-)-7S,8R,9R-TRIHYDROXY-7,8,9,10-TETRAHYDRO BENZO[A]PYRENE	1.5 mM
4	Phosphates	20 mM
5	NaCl	57 mM
6	sodium azide	0.5 mM
7	H2O	90 %
8	D2O	10 %

Sample #2

Pressure 1 atm, pH 6.7 (±0.2)

#	Name	Concentration
9	Benzo[a]pyrene adducted DNA duplex	1.5 mM
10	Benzo[a]pyrene adducted DNA duplex	1.5 mM
11	(-)-7S,8R,9R-TRIHYDROXY-7,8,9,10-TETRAHYDRO BENZO[A]PYRENE	1.5 mM
12	Phosphates	20 mM
13	NaCl	57 mM
14	sodium azide	0.5 mM
15	D2O	99.96 %

2 2D TOCSY

Instrument

#1 Model Varian UNITYplus (600 MHz)

#2 Model Varian Unityplus (750 MHz)

Sample #1

Pressure 1 atm, pH 6.7 (±0.2)

#	Name	Concentration
1	Benzo[a]pyrene adducted DNA duplex	1.5 mM
2	Benzo[a]pyrene adducted DNA duplex	1.5 mM
3	(-)-7S,8R,9R-TRIHYDROXY-7,8,9,10-TETRAHYDRO BENZO[A]PYRENE	1.5 mM
4	Phosphates	20 mM
5	NaCl	57 mM
6	sodium azide	0.5 mM
7	H2O	90 %
8	D2O	10 %

Sample #2

Pressure 1 atm, pH 6.7 (±0.2)

#	Name	Concentration
9	Benzo[a]pyrene adducted DNA duplex	1.5 mM
10	Benzo[a]pyrene adducted DNA duplex	1.5 mM
11	(-)-7S,8R,9R-TRIHYDROXY-7,8,9,10-TETRAHYDRO BENZO[A]PYRENE	1.5 mM
12	Phosphates	20 mM
13	NaCl	57 mM
14	sodium azide	0.5 mM
15	D2O	99.96 %

3 2D ROESY

Instrument

#1 Model Varian UNITYplus (600 MHz)

#2 Model Varian Unityplus (750 MHz)

Sample #1

Pressure 1 atm, pH 6.7 (±0.2)

#	Name	Concentration
1	Benzo[a]pyrene adducted DNA duplex	1.5 mM
2	Benzo[a]pyrene adducted DNA duplex	1.5 mM
3	(-)-7S,8R,9R-TRIHYDROXY-7,8,9,10-TETRAHYDRO BENZO[A]PYRENE	1.5 mM
4	Phosphates	20 mM
5	NaCl	57 mM
6	sodium azide	0.5 mM
7	H2O	90 %
8	D2O	10 %

Sample #2

Pressure 1 atm, pH 6.7 (±0.2)

#	Name	Concentration
9	Benzo[a]pyrene adducted DNA duplex	1.5 mM
10	Benzo[a]pyrene adducted DNA duplex	1.5 mM
11	(-)-7S,8R,9R-TRIHYDROXY-7,8,9,10-TETRAHYDRO BENZO[A]PYRENE	1.5 mM
12	Phosphates	20 mM
13	NaCl	57 mM
14	sodium azide	0.5 mM
15	D2O	99.96 %

4 Exchange-Only

Instrument

#1 Model Varian UNITYplus (600 MHz)

#2 Model Varian Unityplus (750 MHz)

Sample #1

Pressure 1 atm, pH 6.7 (±0.2)

#	Name	Concentration
1	Benzo[a]pyrene adducted DNA duplex	1.5 mM
2	Benzo[a]pyrene adducted DNA duplex	1.5 mM
3	(-)-7S,8R,9R-TRIHYDROXY-7,8,9,10-TETRAHYDRO BENZO[A]PYRENE	1.5 mM
4	Phosphates	20 mM
5	NaCl	57 mM
6	sodium azide	0.5 mM
7	H2O	90 %
8	D2O	10 %

Sample #2

Pressure 1 atm, pH 6.7 (±0.2)

#	Name	Concentration
9	Benzo[a]pyrene adducted DNA duplex	1.5 mM
10	Benzo[a]pyrene adducted DNA duplex	1.5 mM
11	(-)-7S,8R,9R-TRIHYDROXY-7,8,9,10-TETRAHYDRO BENZO[A]PYRENE	1.5 mM
12	Phosphates	20 mM
13	NaCl	57 mM
14	sodium azide	0.5 mM
15	D2O	99.96 %

nullKeywords 7, 8, 9, 10-Tetrahydrobenzo[a]pyrene, Benzo[a]pyrene

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Found 1 Document (1.319 seconds)

BMRB: 5730

Sample

Sample

Sample

Experiments performed 4 experiments Detail

Instrument

Sample #1

Sample #2

Instrument

Sample #1

Sample #2

Instrument

Sample #1

Sample #2

Instrument

Sample #1

Sample #2