BMRB Entry 30845

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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR30845
MolProbity Validation Chart

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Title:
The haddock model of GDP KRas in complex with promazine using chemical shift perturbations and intermolecular NOEs
Deposition date:
2021-01-20
Original release date:
2021-07-19
Authors:
Wang, X.; Gorfe, A.; Putkey, J.
Citation:

Citation: Wang, X.; Gorfe, A.; Putkey, J.. "Binding of antipsychotic phenothiazine drugs to KRAS in vitro"  J. Biomol. NMR 75, 233-244 (2021).
PubMed: 34176062

Assembly members:

Assembly members:
entity_1, polymer, 169 residues, 19271.760 Da.
entity_GDP, non-polymer, 443.201 Da.
entity_MG, non-polymer, 24.305 Da.
entity_P2Z, non-polymer, 284.419 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

Entity Sequences (FASTA):

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

Data sets:
Data typeCount
15N chemical shifts155
1H chemical shifts155

Additional metadata:

  • Assembly
  • Samples and Experiments
  • Software
  • Spectrometers
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Assembly:

Entity Assembly IDEntity NameEntity ID
1unit_11
2unit_22
3unit_33
4unit_44

Entities:

Entity 1, unit_1 169 residues - 19271.760 Da.

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, unit_2 - C10 H15 N5 O11 P2 - 443.201 Da.

1   GDP

Entity 3, unit_3 - Mg - 24.305 Da.

1   MG

Entity 4, unit_4 - C17 H20 N2 S - 284.419 Da.

1   P2Z

Samples:

sample_1: KRAS, [U-99% 13C; U-99% 15N], 0.8 mM; P2Z 1.0 mM; DTT, [U-99% 2H], 5 mM; DSS, [U-99% 2H], 10 uM; sodium phosphate 25 mM; sodium chloride 50 mM

sample_2: KRAS, [U-99% 13C; U-99% 15N], 0.8 mM; P2Z 1.0 mM; DTT, [U-99% 2H], 5 mM; DSS, [U-99% 2H], 10 uM; sodium phosphate 25 mM; sodium chloride 50 mM

sample_conditions_1: ionic strength: 115 mM; pH: 7.4; pressure: 1 atm; temperature: 298 K

sample_conditions_2: ionic strength: 115 mM; pH: 7.4 pD; pressure: 1 atm; temperature: 298 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-15N HSQCsample_1isotropicsample_conditions_1
3D CBCA(CO)NHsample_1isotropicsample_conditions_1
3D HNCACBsample_1isotropicsample_conditions_1
3D C(CO)NHsample_1isotropicsample_conditions_1
3D H(CCO)NHsample_1isotropicsample_conditions_1
2D 1H-13C HSQCsample_2isotropicsample_conditions_2
3D CCH-TOCSYsample_2isotropicsample_conditions_2
3D 1H-13C NOESY aliphaticsample_2isotropicsample_conditions_2
15N-FILTERED 3D NOESY- 1Hsample_2isotropicsample_conditions_2
2D 1H-13C HSQC aliphaticsample_2isotropicsample_conditions_2

Software:

TopSpin v1.3, Bruker Biospin - collection

NMRPipe v2.2, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing

NMRViewJ, Johnson, One Moon Scientific - data analysis

HADDOCK, A.M.J.J. Bonvin - refinement

NMR spectrometers:

  • Bruker AVANCE 600 MHz

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