BMRB Entry 34221

Name: The 1,8-bis(aminomethyl)anthracene and Quadruplex-duplex junction complex
Published: 2019-04-03

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PDB ID: 6fc9
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR34221
MolProbity Validation Chart

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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:

The 1,8-bis(aminomethyl)anthracene and Quadruplex-duplex junction complex

Deposition date:

2017-12-20

Original release date:

2019-04-03

Authors:

Santana, A.; Serrano, I.; Montalvillo-Jimenez, L.; Corzana, F.; Bastida, A.; Jimenez-Barbero, J.; Gonzalez, C.; Asensio, J.

Citation:

Citation: Diaz-Casado, Laura; Serrano-Chacon, Israel; Montalvillo-Jimenez, Laura; Corzana, Francisco; Bastida, Agatha; Santana, Andres; Gonzalez, Carlos; Asensio, Juan Luis. "De Novo Design of Selective Quadruplex-Duplex Junction Ligands and Structural Characterisation of Their Binding Mode: Targeting the G4 Hot-Spot" Chemistry 27, 6204-6212 (2021).
PubMed: 33368678

Assembly members:

Assembly members:
entity_1, polymer, 27 residues, 8445.403 Da.
entity_D5B, non-polymer, 236.312 Da.

Natural source:

Natural source: Common Name: not available Taxonomy ID: 32630 Superkingdom: not available Kingdom: not available Genus/species: not available not available

Experimental source:

Experimental source: Production method: chemical synthesis

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: GGTTGGCGCGAAGCATTCGC GGGTTGG

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1

Data type	Count
1H chemical shifts	233

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 27 residues - 8445.403 Da.

1

DG

DT

DG

DC

DG

DC

DG

2

DA

DG

DC

DA

DT

DC

DG

DC

3

DG

DT

DG

Entity 2, entity_2 - C16 H16 N2 - 236.312 Da.

1

D5B

Samples:

sample_1: JQ2 0.5 mM; KPi 20 mM; KCl 20 mM

sample_conditions_1: ionic strength: 40 mM; pH: 6.9; pressure: 1 atm; temperature: 278 K

sample_conditions_2: ionic strength: 40 mM; pH: 6.9; pressure: 1 atm; temperature: 293 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 NOESY	sample_1	isotropic	sample_conditions_2
2D 1H-1H TOCSY	sample_1	isotropic	sample_conditions_2

Software:

TOPSPIN, Bruker Biospin - collection, processing

SPARKY, Goddard - chemical shift assignment

CYANA, Guntert, Mumenthaler and Wuthrich - structure calculation

AMBER, Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman - refinement

NMR spectrometers:

Bruker Avance 600 MHz