BMRB Entry 36267

Name: NMR solution structure of the 1:1 complex of Tel26 G-quadruplex and a tripodal cationic fluorescent probe NBTE
Published: 2025-10-11

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PDB ID: 6kfi
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR36267
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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title:

NMR solution structure of the 1:1 complex of Tel26 G-quadruplex and a tripodal cationic fluorescent probe NBTE

Deposition date:

2019-07-07

Original release date:

2025-10-11

Authors:

Liu, W.; Liu, L.; Mao, Z.

Citation:

Citation: Liu, Liu-Yi; Liu, Wenting; Wang, Kang-Nan; Zhu, Bo-Chen; Xia, Xiao-Yu; Ji, Liang-Nian; Mao, Zong-Wan. "Quantitative Detection of G-Quadruplex DNA in Live Cells Based on Photon Counts and Complex Structure Discrimination." Angew. Chem Int Ed Engl. 59, 9719-9726 (2020).
PubMed: 32173994

Assembly members:

Assembly members:
G-quadruplex DNA (26-MER), polymer, 26 residues, 8236.324 Da.
4,4',4''-(nitrilotris(benzene-4,1-diyl))tris(1-ethylpyridin-1-ium) iodide, non-polymer, 563.754 Da.

Natural source:

Natural source: Common Name: human Taxonomy ID: 9606 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Homo sapiens

Experimental source:

Experimental source: Production method: chemical synthesis Host organism: unidentified

Entity Sequences (FASTA):

Entity Sequences (FASTA):
G-quadruplex DNA (26-MER): AAAGGGTTAGGGTTAGGGTT AGGGAA

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1

Data type	Count
1H chemical shifts	246

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	entity_1	1
2	entity_D6F	2

Entities:

Entity 1, entity_1 26 residues - 8236.324 Da.

1

DA

DG

DT

DA

DG

2

DG

DT

DA

DG

DT

3

DA

DG

DA

Entity 2, entity_D6F - C39 H39 N4 - 563.754 Da.

1

D6F

Samples:

sample_1: NBTE 1.0 mM; H2O 90%; D2O, [U-2H], 10%

sample_conditions_1: ionic strength: 100 mM; pH: 7; pressure: 1 atm; temperature: 298 K

sample_conditions_2: ionic strength: 100 mM; pH: 7; pressure: 1 atm; temperature: 278 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D NOESY	sample_1	anisotropic	sample_conditions_1
2D TOCSY	sample_1	anisotropic	sample_conditions_1
2D COSY	sample_1	anisotropic	sample_conditions_1
2D NOESY	sample_1	anisotropic	sample_conditions_2
2D TOCSY	sample_1	anisotropic	sample_conditions_2
2D COSY	sample_1	anisotropic	sample_conditions_2

Software:

X-PLOR NIH, Schwieters, Kuszewski, Tjandra and Clore - refinement

X-PLOR NIH, Schwieters, Kuszewski, Tjandra and Clore - structure calculation

Sparky, Goddard - chemical shift assignment

Sparky, Goddard - peak picking

NMR spectrometers:

Bruker AVANCE III 700 MHz
Bruker AVANCE III 600 MHz