BMRB Entry 4647

Name: HPRT Gene Mutation Hotspot with a BPDE2(10R) Adduct
Published: 2010-07-16

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PDB ID: 1fyy
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR4647
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Nicholas Rego and David Koes
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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title:

HPRT Gene Mutation Hotspot with a BPDE2(10R) Adduct

Deposition date:

2000-10-03

Original release date:

2010-07-16

Authors:

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

Citation:

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).
PubMed: 11087351

Assembly members:

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:

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

Experimental source:

Experimental source: Production method: chemical synthesis

Entity Sequences (FASTA):

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 sets:

assigned_chemical_shifts

Data type	Count
1H chemical shifts	208

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	DNA Strand A	1
2	DNA Strand B	2
3	(-)-7S,8R,9R-TRIHYDROXY-7,8,9,10-TETRAHYDRO BENZO[A]PYRENE	3

Entities:

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

1

DT

DG

DC

DT

DG

DA

DC

2

DT

DA

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

1

DT

DA

DG

DT

DC

DA

DG

2

DC

DA

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:

Name	Sample	Sample state	Sample conditions
2D NOESY	sample_1	not available	sample_cond_1

Software:

AMBER v5 - refinement

MORASS v2.5 - iterative matrix relaxation

NMR spectrometers:

Varian UNITYplus 750 MHz