BMRB: 34086

Solution structure of a human G-Quadruplex hybrid-2 form in complex with a Gold-ligand

Authors

Wirmer-Bartoschek, J., Jonker, H.R.A., Bendel, L.E., Gruen, T., Bazzicalupi, C., Messori, L., Gratteri, P., Schwalbe, H.

Assembly

DNA (26-MER)

Entity

1. DNA (26-MER), entity 1 (polymer, Thiol state: not present), 26 monomers, 8263.238 Da Detail

TTAGGGTTAG GGTTAGGGTT AGGGTT

2. DNA (26-MER), entity K (non-polymer), 39.098 × 2 Da
3. DNA (26-MER), entity AUZ (non-polymer), 794.406 Da

Total weight

9135.841 Da

Max. entity weight

8263.238 Da

Source organism

Homo sapiens

Exptl. method

solution NMR

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 94.3 %, Completeness (bb): 97.8 % Detail

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Polymer type: polydeoxyribonucleotide

	Total	1H
All	94.3 % (230 of 244)	94.3 % (230 of 244)
Suger, PO4	97.8 % (178 of 182)	97.8 % (178 of 182)
Nucleobase	83.9 % (52 of 62)	83.9 % (52 of 62)
Aromatic	80.8 % (42 of 52)	80.8 % (42 of 52)
Methyl	100.0 % (10 of 10)	100.0 % (10 of 10)

1. entity 1

TTAGGGTTAG GGTTAGGGTT AGGGTT

Show sample condition

Sample #1

Solvent system 93% H2O/ 7%DMSO-d6, Pressure 1 atm, Temperature 298 K, pH 7, Details 1 mM DNA 26mer, 70 mM potassium chloride, 25 mM KPi, 0.3 mM DSS, 1.3 mM Auoxo6, 93% H2O/ 7%DMSO-d6.

#	Name	Isotope labeling	Type	Concentration
1	Auoxo6	natural abundance		1.3 mM
2	DNA 26mer	natural abundance		1 mM
3	DSS	natural abundance		0.3 mM
4	KPi	natural abundance		25 mM
5	potassium chloride	natural abundance		70 mM

Sample #2

Solvent system 93% D2O / 7% DMSO-d6, Pressure 1 atm, Temperature 298 K, pH 7, Details 1 mM DNA 26mer, 70 mM potassium chloride, 25 mM KPi, 0.3 mM DSS, 1.3 mM Auoxo6, 93% D2O / 7% DMSO-d6.

#	Name	Isotope labeling	Type	Concentration
6	Auoxo6	natural abundance		1.3 mM
7	DNA 26mer	natural abundance		1 mM
8	DSS	natural abundance		0.3 mM
9	KPi	natural abundance		25 mM
10	potassium chloride	natural abundance		70 mM

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Release date

2017-05-23

Citation

Solution NMR Structure of a Ligand/Hybrid-2-G-Quadruplex Complex Reveals Rearrangements that Affect Ligand Binding
Wirmer-Bartoschek, J., Bendel, L.E., Jonker, H.R.A., Grun, J.T., Papi, F., Bazzicalupi, C., Messori, L., Gratteri, P., Schwalbe, H.
Angew. Chem Int Ed Engl. (2017), 56, 7102-7106, PubMed 28524432 , DOI 10.1002/anie.201702135 , Abstract

Related entities 1. DNA (26-MER), entity 1, : 2 entities Detail

Experiments performed 6 experiments Detail