BMRB Entry 4240
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR4240
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Title: Minor conformer of a benzo[a]pyrene diol epoxide adduct of DA in duplex DNA
Deposition date: 1998-10-08 Original release date: 2000-05-01
Authors: Schwartz, J.; Rice, J.; Luxon, B.; Sayer, J.; Xie, G.; Yeh, H.; Liu, X.; Jerina, D.; Gorenstein, D.
Citation: Schwartz, J.; Rice, J.; Luxon, B.; Sayer, J.; Xie, G.; Yeh, H.; Liu, X.; Jerina, D.; Gorenstein, D.. "Solution structure of the minor conformer of a DNA duplex containing a DG mismatch opposite a benzo[a]pyrene diol epoxide/DA adduct: glycosidic rotation from syn to anti at the modified deoxyadenosine" Biochemistry 36, 11069-11076 (1997).
Assembly members:
5'-D(GP*GP*TP*CP*AP*CP*GP*AP*G)-3', polymer, 9 residues, Formula weight is not available
(5'-D(CP*TP*CP*GP*GP*GP*AP*CP*C)-3', polymer, 9 residues, Formula weight is not available
Natural source: Common Name: not available Taxonomy ID: not available Superkingdom: not available Kingdom: not available Genus/species: not available not available
Experimental source: Production method: chemical synthesis
Entity Sequences (FASTA):
5'-D(GP*GP*TP*CP*AP*CP*GP*AP*G)-3': GGTCXCGAG
(5'-D(CP*TP*CP*GP*GP*GP*AP*CP*C)-3': CTCGGGACC
- assigned_chemical_shifts
| Data type | Count |
| 1H chemical shifts | 109 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | DNA Strand A | 1 |
| 2 | DNA Strand B | 2 |
Entities:
Entity 1, DNA Strand A 9 residues - Formula weight is not available
| 1 | DG | DG | DT | DC | ABP | DC | DG | DA | DG |
Entity 2, DNA Strand B 9 residues - Formula weight is not available
| 1 | DC | DT | DC | DG | DG | DG | DA | DC | DC |
Samples:
sample_1: Duplex DNA (5, -D(GP*GP*TP*CP*AP*CP*GP*AP*G)-3'), ; 1
sample_cond_1: ionic strength: 76 mM; pH: 6.8; pressure: 1 atm; temperature: 288 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| NOESY | sample_1 | not available | sample_cond_1 |
| ROESY | sample_1 | not available | sample_cond_1 |
| TOCSY | sample_1 | not available | sample_cond_1 |
| 2D exchange-only spectra | sample_1 | not available | sample_cond_1 |
Software:
VNMR v5.1 - Data processing, peak integration, peak picking
MORASS v2.2 - Group developed software used to generate accurate distance restraints from NOE intensities utilizing full relaxation matrix theory.
AMBER v4.1 - Structure calculation using noe restrained molecular dynamics and energy minimization.
NMR spectrometers:
- Varian UnityPlus 750 MHz
- Varian UnityPlus 600 MHz