BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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BMRB Entry 4647

Title: HPRT Gene Mutation Hotspot with a BPDE2(10R) Adduct   PubMed: 11087351

Authors: Volk, D.; Rice, J.; Luxon, B.; Yeh, H.; Liange, C.; Xie, G.; Sayer, J.; Jerina, D.; Gorenstein, D.

Citation: Volk, D.; Rice, J.; Luxon, B.; Yeh, H.; Liange, C.; Xie, G.; Sayer, J.; Jerina, D.; Gorenstein, D.. "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"  Biochemistry 39, 14040-14053 (2000).

Assembly members:
5'-D(*TP*GP*CP*CP*CP*TP*TP*GP*AP*CP*TP*A)-3', polymer, 12 residues, Formula weight is not available
5'-D(*AP*TP*AP*GP*GP*AP*GP*CP*TP*GP*CP*A)-3', polymer, 12 residues, Formula weight is not available
1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE, non-polymer, 304.339 Da.

Natural source:   Common Name: Mouse   Taxonomy ID: 10090   Superkingdom: Eukaryota   Kingdom: Metazoa   Genus/species: Mus musculus

Experimental source:   Production method: chemical synthesis

Entity Sequences (FASTA):
5'-D(*TP*GP*CP*CP*CP*TP*TP*GP*AP*CP*TP*A)-3': TGCCCTTGACTA
5'-D(*AP*TP*AP*GP*GP*AP*GP*CP*TP*GP*CP*A)-3': TAGTCAAGGGCA

Data typeCount
1H chemical shifts208

Additional metadata:

  • Assembly
  • Samples and Experiments
  • Software
  • Spectrometers
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Assembly:

Entity Assembly IDEntity NameEntity ID
1DNA Strand A1
2DNA Strand B2
3(-)-7S,8R,9R-TRIHYDROXY-7,8,9,10-TETRAHYDRO BENZO[A]PYRENE3

Entities:

Entity 1, DNA Strand A 12 residues - Formula weight is not available

1   DTDGDCDCDCDTDTDGDADC
2   DTDA

Entity 2, DNA Strand B 12 residues - Formula weight is not available

1   DTDADGDTDCDADADGDGDG
2   DCDA

Entity 3, (-)-7S,8R,9R-TRIHYDROXY-7,8,9,10-TETRAHYDRO BENZO[A]PYRENE - C20 H16 O3 - 304.339 Da.

1   BAP

Samples:

sample_1: 5'-D(*TP*GP*CP*CP*CP*TP*TP*GP*AP*CP*TP*A)-3' 1 mM; 5'-D(*AP*TP*AP*GP*GP*AP*GP*CP*TP*GP*CP*A)-3' 1 mM; (-)-7S,8R,9R-TRIHYDROXY-7,8,9,10-TETRAHYDRO BENZO[A]PYRENE 1 mM; phosphate buffer 20 mM; NaCl 56 mM

sample_cond_1: ionic strength: 100 mM; pH: 6.9; pressure: 1 atm; temperature: 288 K

Experiments:

NameSampleSample stateSample conditions
2D NOESYsample_1not availablesample_cond_1

Software:

AMBER v5 - refinement

MORASS v2.5 - iterative matrix relaxation

NMR spectrometers:

  • Varian UNITYplus 750 MHz

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