BMRB Entry 36626
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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/BMR36626
MolProbity Validation Chart
NMR-STAR file interactive viewer.
NMR-STAR v3 text file.
All files associated with the entry
Citation: Nair, M.; Kumar, S.. "Solution structure of d(CACGTG)2-Baicalein complex" .
Assembly members:
DNA (5'-D(*CP*AP*CP*GP*TP*G)-3'), polymer, 12 residues, 1809.217 Da.
5,6,7-trihydroxy-2-phenyl-4H-chromen-4-one, non-polymer, 270.237 Da.
Natural source: Common Name: not available Taxonomy ID: 32630 Superkingdom: not available Kingdom: not available Genus/species: not available not available
Experimental source: Production method: chemical synthesis Host organism: unidentified
Entity Sequences (FASTA):
DNA (5'-D(*CP*AP*CP*GP*TP*G)-3'): CACGTG
- assigned_chemical_shifts
| Data type | Count |
| 1H chemical shifts | 129 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | entity_1_1 | 1 |
| 2 | entity_1_2 | 1 |
| 3 | entity_3WL | 2 |
Entities:
Entity 1, entity_1_1 12 residues - 1809.217 Da.
| 1 | DC | DA | DC | DG | DT | DG |
Entity 2, entity_3WL - C15 H10 O5 - 270.237 Da.
| 1 | 3WL |
Samples:
sample_4: Hexamer DNA-Baicalein 2.56 % w/v; . 10.0 mM; . 20.0 mM; H2O 90.0%; D2O, [U-2H], 10.0%
sample_conditions_2: ionic strength: 10 mM; pH: 7.2; pressure: 1 atm; temperature: 300 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-1H NOESY | not available | isotropic | not available |
| 1D 1H | not available | isotropic | not available |
Software:
TopSpin v4.1, Bruker Biospin - chemical shift assignment
Amber, Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman - structure calculation
AmberTools v18, Amber - refinement
NMRFAM-SPARKY, NMRFAM-SPARKY - peak picking
NMR spectrometers:
- Bruker AVANCE III 800 MHz