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BMRB: 4647


4647
1FYY
HPRT Gene Mutation Hotspot with a BPDE2(10R) Adduct
Authors
Volk, D.E., Rice, J.S., Luxon, B.A., Yeh, H.J.C., Liange, C., Xie, G., Sayer, J.M., Jerina, D.M., Gorenstein, D.G.
Assembly
HPRT Gene Mutation Hotspot with a BPDE2(10R) Adduct
Entity
1. 5'-D(*TP*GP*CP*CP*CP*TP*TP*GP*AP*CP*TP*A)-3' (polymer, Thiol state: not present), 12 monomers, 3676.338 Da Detail

TGCCCTTGAC TA


2. 5'-D(*AP*TP*AP*GP*GP*AP*GP*CP*TP*GP*CP*A)-3' (polymer, Thiol state: not present), 12 monomers, 3774.414 Da Detail

TAGTCAAGGG CA


3. 1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE (non-polymer), 304.339 Da
Total weight
7755.091 Da
Max. entity weight
3774.414 Da
Source organism
Mus musculus
Exptl. method
NMR
Data set
assigned_chemical_shifts
Chem. Shift Complete1
Sequence coverage: 50.0 %, Completeness: 39.7 %, Completeness (bb): 35.7 % Detail
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Polymer type: polydeoxyribonucleotide

Total1H
All39.7 % (93 of 234)39.7 % (93 of 234)
Suger, PO435.7 % (60 of 168)35.7 % (60 of 168)
Nucleobase50.0 % (33 of 66)50.0 % (33 of 66)
Aromatic43.8 % (21 of 48)43.8 % (21 of 48)
Methyl66.7 % (4 of 6)66.7 % (4 of 6)

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

TGCCCTTGAC TA

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

TAGTCAAGGG CA

Show sample condition
Sample

Pressure 1 atm, Temperature 288 K, pH 6.9 (±0.1)


#NameIsotope labelingTypeConcentration
15'-D(*TP*GP*CP*CP*CP*TP*TP*GP*AP*CP*TP*A)-3'1 mM
25'-D(*AP*TP*AP*GP*GP*AP*GP*CP*TP*GP*CP*A)-3'1 mM
3(-)-7S,8R,9R-TRIHYDROXY-7,8,9,10-TETRAHYDRO BENZO[A]PYRENE1 mM
4phosphate buffer20 mM
5NaCl56 mM

Chem. Shift Complete2
Sequence coverage: 50.0 %, Completeness: 38.5 %, Completeness (bb): 35.7 % Detail
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Polymer type: polydeoxyribonucleotide

Total1H
All38.5 % (180 of 468)38.5 % (180 of 468)
Suger, PO435.7 % (120 of 336)35.7 % (120 of 336)
Nucleobase45.5 % (60 of 132)45.5 % (60 of 132)
Aromatic43.8 % (42 of 96)43.8 % (42 of 96)
Methyl50.0 % (6 of 12)50.0 % (6 of 12)

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

TGCCCTTGAC TA

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

TAGTCAAGGG CA

Show sample condition
Sample

Pressure 1 atm, Temperature 288 K, pH 6.9 (±0.1)


#NameIsotope labelingTypeConcentration
15'-D(*TP*GP*CP*CP*CP*TP*TP*GP*AP*CP*TP*A)-3'1 mM
25'-D(*AP*TP*AP*GP*GP*AP*GP*CP*TP*GP*CP*A)-3'1 mM
3(-)-7S,8R,9R-TRIHYDROXY-7,8,9,10-TETRAHYDRO BENZO[A]PYRENE1 mM
4phosphate buffer20 mM
5NaCl56 mM

Chem. Shift Complete3
Sequence coverage: 0.0 %, Completeness: 25.6 %, Completeness (bb): 23.8 % Detail
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Polymer type: polydeoxyribonucleotide

Total1H
All25.6 % (180 of 702)25.6 % (180 of 702)
Suger, PO423.8 % (120 of 504)23.8 % (120 of 504)
Nucleobase30.3 % (60 of 198)30.3 % (60 of 198)
Aromatic29.2 % (42 of 144)29.2 % (42 of 144)
Methyl33.3 % (6 of 18)33.3 % (6 of 18)

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

TGCCCTTGAC TA

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

TAGTCAAGGG CA

Show sample condition
Sample

Pressure 1 atm, Temperature 288 K, pH 6.9 (±0.1)


#NameIsotope labelingTypeConcentration
15'-D(*TP*GP*CP*CP*CP*TP*TP*GP*AP*CP*TP*A)-3'1 mM
25'-D(*AP*TP*AP*GP*GP*AP*GP*CP*TP*GP*CP*A)-3'1 mM
3(-)-7S,8R,9R-TRIHYDROXY-7,8,9,10-TETRAHYDRO BENZO[A]PYRENE1 mM
4phosphate buffer20 mM
5NaCl56 mM

Release date
2001-03-15
Citation
NMR evidence for syn-anti interconversion of a trans opened (10R)-dA adduct of benzo[a]pyrene (7S,8R)-diol (9R,10S)-epoxide in a DNA duplex
Volk, D.E., Rice, J.S., Luxon, B.A., Yeh, H.J.C., Liange, C., Xie, G., Sayer, J.M., Jerina, D.M., Gorenstein, D.G.
Biochemistry (2000), 39, 14040-14053, PubMed 11087351 , DOI: ,
Experiments performed 1 experiments Detail
nullKeywords DNA lesions, Diol Epoxide Adducts, HPRT gene, Syn-Anti Interconversion, benzo[a]pyrene