BMRB Entry 30402

Name: Hybrid-2 form Human Telomeric G Quadruplex in Complex with Epiberberine
Published: 2018-06-21

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PDB ID: 6ccw
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR30402
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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:

Hybrid-2 form Human Telomeric G Quadruplex in Complex with Epiberberine

Deposition date:

2018-02-07

Original release date:

2018-06-21

Authors:

Lin, C.; Yang, D.

Citation:

Citation: Lin, C.; Wu, G.; Wang, K.; Onel, B.; Sakai, S.; Shao, Y.; Yang, D.. "Molecular Recognition of the Hybrid-2 Human Telomeric G-quadruplex by Epiberberine: Insights into Conversion of Telomeric G-quadruplex Structures." Angew. Chem. Int. Ed. Engl. 57, 10888-10893 (2018).
PubMed: 29888501

Assembly members:

Assembly members:
entity_1, polymer, 26 residues, 8200.269 Da.
entity_EWV, non-polymer, 336.361 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

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: TTAGGGTTAGGGTTAGGGTT AGGGTT

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1
- assigned_chemical_shifts_2

Data type	Count
1H chemical shifts	285

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_2	2

Entities:

Entity 1, entity_1 26 residues - 8200.269 Da.

1

DT

DA

DG

DT

DA

DG

2

DG

DT

DA

DG

DT

3

DA

DG

DT

Entity 2, entity_2 - C20 H18 N O4 - 336.361 Da.

1

EWV

Samples:

sample_1: DNA (26-MER) 880 uM; epiberberine 880 uM

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: 288 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-1H NOESY	sample_1	anisotropic	sample_conditions_1
2D 1H-1H TOCSY	sample_1	anisotropic	sample_conditions_1
2D 1H-1H NOESY	sample_1	anisotropic	sample_conditions_2

Software:

SPARKY, Goddard - chemical shift assignment, peak picking

InsightII, Accelrys Software Inc. - structure calculation

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

NMR spectrometers:

Bruker Avance 600 MHz