BMRB Entry 53329

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR53329

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Title:
13C,15N-labeled human KRas4B-wt(1-169) bound to GDP and Mg2+ ion at physiological pH
Deposition date:
2025-08-26
Original release date:
2025-09-12
Authors:
Gadanecz, Marton; Perczel, Andras
Citation:

Citation: Gadanecz, Marton; Fazekas, Zsolt; Menyhard, Dora; Perczel, Andras. "Improved structure refinement for chemical shift-based NMR structure determination methods"  .

Assembly members:

Assembly members:
entity_1, polymer, 169 residues, Formula weight is not available
entity_GDP, non-polymer, 443.201 Da.
entity_MG, non-polymer, 24.305 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: recombinant technology   Host organism: Escherichia coli   Vector: pET-15b

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: MTEYKLVVVGAGGVGKSALT IQLIQNHFVDEYDPTIEDSY RKQVVIDGETCLLDILDTAG QEEYSAMRDQYMRTGEGFLC VFAINNTKSFEDIHHYREQI KRVKDSEDVPMVLVGNKCDL PSRTVDTKQAQDLARSYGIP FIETSAKTRQGVDDAFYTLV REIRKHKEK

Data sets:
Data typeCount
13C chemical shifts654
15N chemical shifts164
1H chemical shifts783

Additional metadata:

  • Assembly
  • Samples and Experiments
  • Software
  • Spectrometers
  • Hide all

Assembly:

Entity Assembly IDEntity NameEntity ID
1KRas1
2GDP2
3Mg2+3

Entities:

Entity 1, KRas 169 residues - Formula weight is not available

1   METTHRGLUTYRLYSLEUVALVALVALGLY
2   ALAGLYGLYVALGLYLYSSERALALEUTHR
3   ILEGLNLEUILEGLNASNHISPHEVALASP
4   GLUTYRASPPROTHRILEGLUASPSERTYR
5   ARGLYSGLNVALVALILEASPGLYGLUTHR
6   CYSLEULEUASPILELEUASPTHRALAGLY
7   GLNGLUGLUTYRSERALAMETARGASPGLN
8   TYRMETARGTHRGLYGLUGLYPHELEUCYS
9   VALPHEALAILEASNASNTHRLYSSERPHE
10   GLUASPILEHISHISTYRARGGLUGLNILE
11   LYSARGVALLYSASPSERGLUASPVALPRO
12   METVALLEUVALGLYASNLYSCYSASPLEU
13   PROSERARGTHRVALASPTHRLYSGLNALA
14   GLNASPLEUALAARGSERTYRGLYILEPRO
15   PHEILEGLUTHRSERALALYSTHRARGGLN
16   GLYVALASPASPALAPHETYRTHRLEUVAL
17   ARGGLUILEARGLYSHISLYSGLULYS

Entity 2, GDP - C10 H15 N5 O11 P2 - 443.201 Da.

1   GDP

Entity 3, Mg2+ - Mg - 24.305 Da.

1   MG

Samples:

sample_1: KRas-wt/GDP-Mg2+, [U-99% 13C; U-99% 15N], 0.8 mM; DSS 0.01 mM; sodium chloride 140 mM; potassium chloride 2.7 mM; Na2HPO4 10 mM; KH2PO4 1.8 mM; MgCl2 10 mM

sample_conditions_1: ionic strength: 0.15 M; pH: 7.4; pressure: 1 atm; temperature: 298 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-15N TROSYsample_1isotropicsample_conditions_1
2D 1H-13C HSQC aromaticsample_1isotropicsample_conditions_1
2D 1H-13C HSQC aliphaticsample_1isotropicsample_conditions_1
2D 1H-1H NOESYsample_1isotropicsample_conditions_1
3D HNCOsample_1isotropicsample_conditions_1
3D HN(CA)COsample_1isotropicsample_conditions_1
3D HN(CO)CACBsample_1isotropicsample_conditions_1
3D HNCACBsample_1isotropicsample_conditions_1
3D (H)C(CO)NHsample_1isotropicsample_conditions_1
3D H(CCO)NHsample_1isotropicsample_conditions_1
3D 1H-15N NOESYsample_1isotropicsample_conditions_1
2D 1H-13C HSQC aliphaticsample_1isotropicsample_conditions_1
3D 1H-13C NOESY aromaticsample_1isotropicsample_conditions_1

Software:

TOPSPIN v4.4.0 - collection, processing

CcpNMR v3.2.0 - chemical shift assignment, peak picking

ARTINA - chemical shift assignment, peak picking

NMR spectrometers:

  • Bruker AVANCE III 700 MHz
  • Bruker AVANCE III 800 MHz
  • Bruker AVANCE NEO 900 MHz
  • Bruker AVANCE NEO 950 MHz
  • Bruker AVANCE NEO 1200 MHz

Download HSQC peak lists in one of the following formats:
CSV: Backbone or all simulated peaks
SPARKY: Backbone or all simulated peaks