BMRB Entry 5370
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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/BMR5370
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Citation: Urbach, A.; Love, J.; Ross, S.; Dervan, P.. "Structure of a Beta-Alanine-Linked Polyamide Bound to a Full Helical Turn of
Purine Tract DNA in the 1:1 Motif" J. Mol. Biol. 320, 55-71 (2002).
PubMed: 12079334
Assembly members:
helical turn of purine tract DNA, polymer, 13 residues, Formula weight is not available
helical turn of purine tract DNA, polymer, 13 residues, Formula weight is not available
P11, non-polymer, 914.992 Da.
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):
helical turn of purine tract DNA: CCAAAGAGAAGCG
helical turn of purine tract DNA: CGCTTCTCTTTGG
- assigned_chemical_shifts
| Data type | Count |
| 1H chemical shifts | 272 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | 5'-D(*CP*CP*AP*AP*AP*GP*AP*GP*AP*AP*GP*CP*G)-3' | 1 |
| 2 | 5'-D(*CP*GP*CP*TP*TP*CP*TP*CP*TP*TP*TP*GP*G)-3' | 2 |
| 3 | beta alanine linked polyamide | 3 |
Entities:
Entity 1, 5'-D(*CP*CP*AP*AP*AP*GP*AP*GP*AP*AP*GP*CP*G)-3' 13 residues - Formula weight is not available
| 1 | DC | DC | DA | DA | DA | DG | DA | DG | DA | DA | ||||
| 2 | DG | DC | DG |
Entity 2, 5'-D(*CP*GP*CP*TP*TP*CP*TP*CP*TP*TP*TP*GP*G)-3' 13 residues - Formula weight is not available
| 1 | DC | DG | DC | DT | DT | DC | DT | DC | DT | DT | ||||
| 2 | DT | DG | DG |
Entity 3, beta alanine linked polyamide - C41 H56 N17 O8 - 914.992 Da.
| 1 | P11 |
Samples:
sample_1: helical turn of purine tract DNA 3.67 mM; helical turn of purine tract DNA 3.67 mM; IMIDAZOLE-PYRROLE-BETA ALANINE-IMIDAZOLE-BETA ALANINE-IMIDAZOLE-PYRROLE-BETA ALANINE-DIMETHYLAMINO PROPYLAMIDE 3.67 mM; sodium phosphate 10 mM; H2O 90%; D2O 10%
sample_cond_1: ionic strength: 10 mM; pH: 7.0; pressure: 1 atm; temperature: 298 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D NOESY | sample_1 | not available | sample_cond_1 |
Software:
VNMR v6.1 B - collection
NMRPipe v1 - processing
NMRView v4.1.2 - data analysis
MARDIGRAS v3.2 - iterative matrix relaxation
AMBER v6.0 - structure solution
SANDER MODULE OF AMBER 6.0 PACKAGE (2000) - refinement
NMR spectrometers:
- Varian INOVA 600 MHz