BMRB Entry 17379
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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/BMR17379
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Title: QUI/G-quadruplex complex PubMed: 21967482
Deposition date: 2010-12-23 Original release date: 2011-10-12
Authors: Dai, Jixun; Carver, Megan; Mathad, Ravi; Yang, Danzhou
Citation: Dai, Jixun; Carver, Megan; Hurley, Laurence; Yang, Danzhou. "Solution structure of a 2:1 quindoline-c-MYC G-quadruplex: insights into G-quadruplex-interactive small molecule drug design." J. Am. Chem. Soc. 133, 17673-17680 (2011).
Assembly members:
DNA_(5'-D(*TP*GP*AP*GP*GP*GP*TP*GP*GP*GP*TP*AP*GP*GP*GP*TP*GP*GP*GP*TP*AP*A)-3')_, polymer, 22 residues, 7008.566 Da.
QUI, non-polymer, 174.156 Da.
K, non-polymer, 39.098 Da.
Natural source: Common Name: human Taxonomy ID: 9606 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Homo sapiens
Experimental source: Production method: chemical synthesis
Entity Sequences (FASTA):
DNA_(5'-D(*TP*GP*AP*GP*GP*GP*TP*GP*GP*GP*TP*AP*GP*GP*GP*TP*GP*GP*GP*TP*AP*A)-3')_: TGAGGGTGGGTAGGGTGGGT
AA
- assigned_chemical_shifts
| Data type | Count |
| 1H chemical shifts | 208 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | DNA_(5'-D(*TP*GP*AP*GP*GP*GP*TP*GP*GP*GP*TP*AP*GP*GP*GP*TP*GP*GP*GP*TP*AP*A)-3') | 1 |
| 2 | 2-CARBOXYQUINOXALINE_1 | 2 |
| 3 | 2-CARBOXYQUINOXALINE_2 | 2 |
| 4 | POTASSIUM ION_1 | 3 |
| 5 | POTASSIUM ION_2 | 3 |
Entities:
Entity 1, DNA_(5'-D(*TP*GP*AP*GP*GP*GP*TP*GP*GP*GP*TP*AP*GP*GP*GP*TP*GP*GP*GP*TP*AP*A)-3') 22 residues - 7008.566 Da.
| 1 | DT | DG | DA | DG | DG | DG | DT | DG | DG | DG | ||||
| 2 | DT | DA | DG | DG | DG | DT | DG | DG | DG | DT | ||||
| 3 | DA | DA |
Entity 2, 2-CARBOXYQUINOXALINE_1 - C9 H6 N2 O2 - 174.156 Da.
| 1 | QUI |
Entity 3, POTASSIUM ION_1 - K - 39.098 Da.
| 1 | K |
Samples:
sample_1: DNA (5, -D(*TP*GP*AP*GP*GP*GP*TP*GP*GP*GP*TP*AP*GP*GP*GP*TP*GP*GP*GP*TP*AP*A)-3')', ; 2, QUI, ; 3, potassium phosphate, ; 4, DSS, ; 5, H2O, ; 6, D2O, ;
sample_conditions_1: ionic strength: 0.01 M; pH: 6; pressure: 1 atm; temperature: 308 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-1H NOESY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-1H COSY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-1H TOCSY | sample_1 | isotropic | sample_conditions_1 |
Software:
InsightII v2003, Accelrys Software Inc. - refinement
NMR spectrometers:
- Bruker DRX 600 MHz