BMRB Entry 25107

Name: Human Telomeric G-quadruplex DNA sequence (TTAGGGT)4 complexed with Flavonoid Quercetin
Published: 2015-01-26

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PDB ID: 2ms6
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR25107
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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title:

Human Telomeric G-quadruplex DNA sequence (TTAGGGT)4 complexed with Flavonoid Quercetin

Deposition date:

2014-07-24

Original release date:

2015-01-26

Authors:

KUMAR, AMIT; TAWANI, ARPITA

Citation:

Citation: KUMAR, AMIT; TAWANI, ARPITA. "Structural Insight Reveals Flavonoids as Anticancer Agents" .

Assembly members:

Assembly members:
DNA_(5'-D(*TP*TP*AP*GP*GP*GP*T)-3'), polymer, 7 residues, 2168.464 Da.
3,5,7,3',4'-PENTAHYDROXYFLAVONE, non-polymer, 302.236 Da.

Natural source:

Natural source: Common Name: not available Taxonomy ID: not available Superkingdom: not available Kingdom: not available Genus/species: not available not available

Experimental source:

Experimental source: Production method: chemical synthesis

Entity Sequences (FASTA):

Entity Sequences (FASTA):
DNA_(5'-D(*TP*TP*AP*GP*GP*GP*T)-3'): TTAGGGT

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
1H chemical shifts	61

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	DNA (5'-D(TPTPAPGPGPGP*T)-3')_1	1
2	DNA (5'-D(TPTPAPGPGPGP*T)-3')_2	1
3	DNA (5'-D(TPTPAPGPGPGP*T)-3')_3	1
4	DNA (5'-D(TPTPAPGPGPGP*T)-3')_4	1
5	3,5,7,3',4'-PENTAHYDROXYFLAVONE_1	2
6	3,5,7,3',4'-PENTAHYDROXYFLAVONE_2	2

Entities:

Entity 1, DNA (5'-D(*TP*TP*AP*GP*GP*GP*T)-3')_1 7 residues - 2168.464 Da.

1

DT

DA

DG

DT

Entity 2, 3,5,7,3',4'-PENTAHYDROXYFLAVONE_1 - C15 H10 O7 - 302.236 Da.

1

QUE

Samples:

sample_1: DNA (5'-D(*TP*TP*AP*GP*GP*GP*T)-3') 2.25 mM; D2O 10%; H2O 90%

sample_conditions_1: temperature: 298 K; pH: 7.2; pressure: 1 atm; ionic strength: 0.1 M

Experiments:

Name	Sample	Sample state	Sample conditions
2D DQF-COSY	sample_1	isotropic	sample_conditions_1
2D 1H-1H TOCSY	sample_1	isotropic	sample_conditions_1
2D 1H-1H NOESY	sample_1	isotropic	sample_conditions_1

Software:

DISCOVER, Accelrys Software Inc. - structure solution

NMR spectrometers:

Bruker Avance 400 MHz
Bruker Avance 500 MHz