BMRB Entry 34435

Name: Intercalation of heterocyclic ligand between quartets in G-rich tetrahelical structure
Published: 2019-12-06

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PDB ID: 6sx3
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR34435
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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:

Intercalation of heterocyclic ligand between quartets in G-rich tetrahelical structure

Deposition date:

2019-09-24

Original release date:

2019-12-06

Authors:

Kotar, A.; Kocman, V.; Plavec, J.

Citation:

Citation: Plavec, J.; Kocman, V.; Kotar, A.. "Intercalation of heterocyclic ligand between quartets in G-rich tetrahelical structure." Chemistry 6, 814-817 (2019).
PubMed: 31750579

Assembly members:

Assembly members:
entity_1, polymer, 31 residues, 9888.333 Da.
entity_LWQ, non-polymer, 449.504 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: GGGAGCGAGGGAGCGAGGGA GCGAGGGAGCG

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1

Data type	Count
1H chemical shifts	235

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 31 residues - 9888.333 Da.

1

DG

DA

DG

DC

DG

DA

DG

2

DG

DA

DG

DC

DG

DA

DG

DA

3

DG

DC

DG

DA

DG

DA

DG

DC

4

DG

Entity 2, entity_2 - C27 H23 N5 O2 - 449.504 Da.

1

LWQ

Samples:

sample_1: VK2 0.35 mM; LiCl 100 mM

sample_2: VK2, 10% Residue-specific labrelling, 0.35 mM; LiCl 100 mM

sample_conditions_1: ionic strength: 100 mM; pH: 6.0; pressure: 1 atm; temperature: 273 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-1H NOESY	sample_1	isotropic	sample_conditions_1
2D 1H-1H NOESY	sample_1	isotropic	sample_conditions_1
2D 1H-13C HSQC aromatic	sample_1	isotropic	sample_conditions_1
2D 1H-15N HSQC	sample_2	isotropic	sample_conditions_1
2D 1H-15N HSQC	sample_2	isotropic	sample_conditions_1

Software:

VNMR, Varian - chemical shift assignment, collection, processing

Sparky, Goddard - data analysis

Amber v18, Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman - refinement, structure calculation

NMR spectrometers:

Agilent ASC Agilent Technologies Superconducting Magnet 600 MHz
Agilent Oxford Superconducting Magnet 800 MHz