BMRB Entry 34086

Name: Solution structure of a human G-Quadruplex hybrid-2 form in complex with a Gold-ligand
Published: 2017-05-25

Click here to enlarge.

PDB ID: 5mvb
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR34086
MolProbity Validation Chart

NMR-STAR file interactive viewer.
NMR-STAR v3 text file.
XML gzip file.
RDF gzip file.
All files associated with the entry

Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

Select model:

I am color blind

Download raw data. Direct link to this display. Help

Title:

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

Deposition date:

2017-01-16

Original release date:

2017-05-25

Authors:

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

Citation:

Citation: Wirmer-Bartoschek, J.; Bendel, L.; Jonker, H.; Grun, J.; Papi, F.; Bazzicalupi, C.; Messori, L.; Gratteri, P.; Schwalbe, H.. "Solution NMR Structure of a Ligand/Hybrid-2-G-Quadruplex Complex Reveals Rearrangements that Affect Ligand Binding." Angew. Chem. Int. Ed. Engl. 56, 7102-7106 (2017).
PubMed: 28524432

Assembly members:

Assembly members:
entity_1, polymer, 26 residues, 8200.269 Da.
entity_K, non-polymer, 39.098 Da.
entity_AUZ, non-polymer, 794.406 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

Data type	Count
1H chemical shifts	274

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
Hide all

Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	entity_1	1
2	entity_2, 1	2
3	entity_2, 2	2
4	entity_3	3

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, 1 - K - 39.098 Da.

1

K

Entity 3, entity_3 - C24 H24 Au2 N4 O2 - 794.406 Da.

1

AUZ

Samples:

sample_1: Auoxo6 1.3 mM; DNA 26mer 1 mM; DSS 0.3 mM; KPi 25 mM; potassium chloride 70 mM

sample_2: Auoxo6 1.3 mM; DNA 26mer 1 mM; DSS 0.3 mM; KPi 25 mM; potassium chloride 70 mM

sample_conditions_1: ionic strength: 95 mM; pH: 7; pressure: 1 atm; temperature: 298 K

sample_conditions_2: ionic strength: 95 mM; pH: 7; pressure: 1 atm; temperature: 298 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D NOESY	sample_1	isotropic	sample_conditions_1
2D NOESY	sample_2	isotropic	sample_conditions_2
2D COSY	sample_1	isotropic	sample_conditions_1
2D COSY	sample_2	isotropic	sample_conditions_2
2D 1H-13C HSQC aliphatic	sample_2	isotropic	sample_conditions_2
2D 1H-13C HSQC aromatic	sample_2	isotropic	sample_conditions_2

Software:

ARIA v1.2 HJ development version, Linge, O'Donoghue and Nilges - refinement, structure calculation

CNS v1.1, Brunger, Adams, Clore, Gros, Nilges and Read - structure calculation

SPARKY v3.114, Goddard and Kneller - chemical shift assignment, data analysis, peak picking

TOPSPIN v3.2, Bruker Biospin - collection, processing

NMR spectrometers:

Bruker AVIII 600 MHz
Bruker AV700 700 MHz