BMRB Entry 34441

Name: NMR structure of KRAS32R G25T conformer G-quadruplex within KRAS promoter region
Published: 2020-01-31

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PDB ID: 6t2g
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR34441
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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title:

NMR structure of KRAS32R G25T conformer G-quadruplex within KRAS promoter region

Deposition date:

2019-10-08

Original release date:

2020-01-31

Authors:

Marquevielle, J.; Salgado, G.

Citation:

Citation: Marquevielle, J.; Robert, C.; Lagrabette, O.; Wahid, M.; Bourdoncle, A.; Xodo, L.; Mergny, J.; Salgado, G.. "Structure of two G-quadruplexes in equilibrium in the KRAS promoter" Nucleic Acids Res. 48, 9336-9345 (2020).
PubMed: 32432667

Assembly members:

Assembly members:
entity_1, polymer, 32 residues, 10246.573 Da.
entity_K, non-polymer, 39.098 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: AGGGCGGTGTGGGAAGAGGG AAGATGGGGAGG

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1
spectral_peak_list
- spectral_peak_list_1

Data type	Count
13C chemical shifts	34
15N chemical shifts	12
1H chemical shifts	258

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 32 residues - 10246.573 Da.

1

DA

DG

DC

DG

DT

DG

DT

2

DG

DA

DG

DA

DG

3

DA

DG

DA

DT

DG

DA

4

DG

Entity 2, entity_2, 1 - K - 39.098 Da.

1

K

Samples:

sample_1: KRAS32R G25T no labelled 2 mM; KCl 50 mM; KPi 10 mM

sample_2: KRAS32R G25T, [U-99% 13C; U-99% 15N], 0.5 mM; KCl 50 mM; KPi 10 mM

sample_conditions_1: ionic strength: 60 mM; pH: 6.66; pressure: 1 atm; temperature: 310 K

Experiments:

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

Software:

Amber v12, Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman - refinement

ARIA, Linge, O'Donoghue and Nilges - structure calculation

Sparky, Goddard - chemical shift assignment

TopSpin, Bruker Biospin - processing

CcpNmr Analysis, CCPN - peak picking

NMR spectrometers:

Bruker AVANCE III 700 MHz
Bruker AVANCE III 850 MHz