BMRB Entry 19435

Name: Structural studies on dinuclear ruthenium(II) complexes that bind diastereoselectively to an anti-parallel folded human telomere sequence
Published: 2013-09-30

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PDB ID: 2mcc
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR19435
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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:

Structural studies on dinuclear ruthenium(II) complexes that bind diastereoselectively to an anti-parallel folded human telomere sequence

Deposition date:

2013-08-18

Original release date:

2013-09-30

Authors:

Williamson, Mike; Wilson, Tom; Thomas, James; Felix, Vitor; Costa, Paolo

Citation:

Citation: Wilson, Tom; Costa, Paulo; Felix, Vitor; Williamson, Mike; Thomas, Jim. "Structural Studies on Dinuclear Ruthenium(II) Complexes That Bind Diastereoselectively to an Antiparallel Folded Human Telomere Sequence." J. Med. Chem. 56, 8674-8683 (2013).
PubMed: 24088028

Assembly members:

Assembly members:
human_telomere_quadruplex, polymer, 22 residues, 135.128 Da.
entity_RUL, non-polymer, 1211.268 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):
human_telomere_quadruplex: AGGGTTAGGGTTAGGGTTAG GG

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
1H chemical shifts	196

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	human telomere quadruplex	1
2	DD-bisRuthenium ligand	2

Entities:

Entity 1, human telomere quadruplex 22 residues - 135.128 Da.

Folds to a basket G-quadruplex

1

DA

DG

DT

DA

DG

2

DT

DA

DG

DT

DA

DG

3

DG

Entity 2, DD-bisRuthenium ligand - C64 H44 N14 Ru2 - 1211.268 Da.

1

RUL

Samples:

sample_1: human telomere quadruplex 300 mM; LL-(Ru[bipy]2)tppz4+ 300 mM; sodium chloride 50 mM

sample_conditions_1: ionic strength: 50 mM; pH: 7; pressure: 1 atm; temperature: 298 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-1H NOESY	sample_1	isotropic	sample_conditions_1
2D 1H-1H TOCSY	sample_1	isotropic	sample_conditions_1
2D 1H-1H COSY	sample_1	isotropic	sample_conditions_1
2D 1H-31P HSQC	sample_1	isotropic	sample_conditions_1

Software:

X-PLOR NIH v2.14, Schwieters, Kuszewski, Tjandra and Clore - structure solution

NMR spectrometers:

Bruker Avance 800 MHz
Bruker Avance 600 MHz
Bruker Avance 500 MHz