BMRB Entry 30577

Name: NMR structure of the 2:1 complex of a carbazole derivative BMVC bound to c-MYC G-quadruplex
Published: 2019-10-18

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PDB ID: 6o2l
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR30577
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Nicholas Rego and David Koes
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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title:

NMR structure of the 2:1 complex of a carbazole derivative BMVC bound to c-MYC G-quadruplex

Deposition date:

2019-02-24

Original release date:

2019-10-18

Authors:

Lin, C.; Liu, W.; Yang, D.

Citation:

Citation: Liu, Wenting; Lin, Clement; Wu, Guanhui; Dai, Jixun; Chang, Ta-Chau; Yang, Danzhou. "Structures of 1:1 and 2:1 complexes of BMVC and MYC promoter G-quadruplex reveal a mechanism of ligand conformation adjustment for G4-recognition" Nucleic Acids Res. 47, 11931-11942 (2019).
PubMed: 31740959

Assembly members:

Assembly members:
entity_1, polymer, 22 residues, 7008.510 Da.
entity_BO6, non-polymer, 403.518 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: TGAGGGTGGGTAGGGTGGGT AA

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1

Data type	Count
1H chemical shifts	253

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, 1	2
3	entity_2, 2	2

Entities:

Entity 1, entity_1 22 residues - 7008.510 Da.

1

DT

DG

DA

DG

DT

DG

2

DT

DA

DG

DT

DG

DT

3

DA

Entity 2, entity_2, 1 - C28 H25 N3 - 403.518 Da.

1

BO6

Samples:

sample_1: DNA (5'-D(*TP*GP*AP*GP*GP*GP*TP*GP*GP*GP*TP*AP*GP*GP*GP*TP*GP*GP*GP*TP*AP*A)-3') 2 mM; BMVC 3 mM; potassium phosphate 25 mM; potassium chloride 70 mM

sample_conditions_1: ionic strength: 100 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 DQF-COSY	sample_1	isotropic	sample_conditions_1
2D 1H-1H TOCSY	sample_1	isotropic	sample_conditions_1

Software:

X-PLOR, Brunger - refinement

InsightII, Accelrys Software Inc. - refinement, structure calculation

SPARKY, Goddard - chemical shift assignment, peak picking

NMR spectrometers:

Bruker DRX 600 MHz