BMRB Entry 5245
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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR5245
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Title: Heteroduplex of chirally pure R-methylphosphonate/DNA duplex PubMed: 11790104
Deposition date: 2001-12-26 Original release date: 2002-02-08
Authors: Thiviyanathan, Varatharasa; Vyazovkina, K.; Gozansky, E.; Bichenkova, E.; Abramova, T.; Luxon, B.; Lebedev, A.; Gorenstein, David
Citation: Thiviyanathan, Varatharasa; Vyazovkina, Katya; Gozansky, E.; Bichenkova, E.; Abramova, T.; Luxon, Bruce; Lebedev, A.; Gorenstein, David. "Structure of hybrid backbone methylphosphonate DNA heteroduplexes: effect of R and S stereochemistry." Biochemistry 41, 827-838 (2002).
Assembly members:
methylphosphonate, polymer, 8 residues, Formula weight is not available
methylphosphonate, polymer, 7 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):
methylphosphonate: TGTTTGGC
methylphosphonate: CXXXXXX
- assigned_chemical_shifts
| Data type | Count |
| 1H chemical shifts | 109 |
| 31P chemical shifts | 13 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | R-methylphosphonate/DNA 1 | 1 |
| 2 | R-methylphosphonate/DNA 2 | 2 |
Entities:
Entity 1, R-methylphosphonate/DNA 1 8 residues - Formula weight is not available
| 1 | DT | DG | DT | DT | DT | DG | DG | DC |
Entity 2, R-methylphosphonate/DNA 2 7 residues - Formula weight is not available
| 1 | DC | CMR | RMP | RMP | RMP | CMR | RMP |
Samples:
sample_1: methylphosphonate 1.8 mM; methylphosphonate 1.8 mM; NaCl 100 mM; phosphate 10 mM; EDTA 0.1 mM; H2O 90%; D2O 10%
sample_2: methylphosphonate 1.8 mM; methylphosphonate 1.8 mM; NaCl 100 mM; phosphate 10 mM; EDTA 0.1 mM; D2O 100%
sample_cond_1: ionic strength: 100 mM; pH: 7.0; pressure: 1 atm; temperature: 298 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D NOESY | not available | not available | sample_cond_1 |
| DQF-COSY | not available | not available | sample_cond_1 |
| 2D TOCSY | not available | not available | sample_cond_1 |
Software:
VNMR v5.1 - data analysis
AMBER v5.0 - refinement
MORASS v2.0 - iterative matrix relaxation
NMR spectrometers:
- Varian UNITYplus 400 MHz
- Varian UNITYplus 750 MHz