BMRB Entry 36476

Name: NMR Solution Structure of the Wild-type Bulge-containing KRAS-G4
Published: 2025-10-26

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PDB ID: 7x8n
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR36476
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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title:

NMR Solution Structure of the Wild-type Bulge-containing KRAS-G4

Deposition date:

2022-03-14

Original release date:

2025-10-26

Authors:

Wang, K.; Liu, Y.; Li, J.; Xiao, C.; Gu, W.; Li, Y.; Xia, Y.; Yan, T.; Yang, M.; Kong, L.

Citation:

Citation: Wang, Kai-Bo; Liu, Yushuang; Li, Jinzhu; Xiao, Chengmei; Wang, Yingying; Gu, Wei; Li, Yipu; Xia, Yuan-Zheng; Yan, Tingdong; Yang, Ming-Hua; Kong, Ling-Yi. "Structural insight into the bulge-containing KRAS oncogene promoter G-quadruplex bound to berberine and coptisine." Nat. Commun. 13, 6016-6016 (2022).
PubMed: 36224201

Assembly members:

Assembly members:
DNA (24-mer), polymer, 24 residues, 7539.934 Da.

Natural source:

Natural source: Common Name: Human Taxonomy ID: 9606 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Homo Sapiene

Experimental source:

Experimental source: Production method: chemical synthesis Host organism: unidentified

Entity Sequences (FASTA):

Entity Sequences (FASTA):
DNA (24-mer): XGAGGGCGGTGTGGGAATAG GGAA

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1

Data type	Count
1H chemical shifts	223

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	entity_1	1

Entities:

Entity 1, entity_1 24 residues - 7539.934 Da.

1

THM

DG

DA

DG

DC

DG

DT

2

DG

DT

DG

DA

DT

DA

DG

3

DG

DA

Samples:

sample_1: DNA (24-mer) mM; H2O 90%; D2O, [U-2H], 10%

sample_conditions_1: ionic strength: 50 mM; pH: 7.0; pressure: 1 atm; temperature: 298 K

sample_conditions_2: ionic strength: 50 mM; pH: 7.0; pressure: 1 atm; temperature: 293 K

sample_conditions_3: ionic strength: 50 mM; pH: 7.0; pressure: 1 atm; temperature: 308 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_2
2D 1H-1H NOESY	sample_1	isotropic	sample_conditions_3
2D DQF-COSY	sample_1	isotropic	sample_conditions_1
2D 1H-13C HSQC	sample_1	isotropic	sample_conditions_1

Software:

TopSpin, Bruker Biospin - collection

NMRFAM-SPARKY, Woonghee Lee - chemical shift assignment

X-PLOR NIH, Schwieters, Kuszewski, Tjandra and Clore - structure calculation

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

NMR spectrometers:

Bruker AVANCE III 600 MHz