BMRB Entry 53592

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR53592

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Title:
NMR Backbone Assignments of G12D KRAS4b-GppNHp harboring P121C and C118S mutations
Deposition date:
2026-02-27
Original release date:
2026-03-03
Authors:
Sharma, Alok K; Turner, David; Maciag, Anna E
Citation:

Citation: Sharma, Alok K; Turner, David; Maciag, Anna E. "Disulfide Tethering Reveals Cryptic Pockets in Oncogenic KRAS"  Communications Chemistry ., .-..

Assembly members:

Assembly members:
entity_1, polymer, 170 residues, Formula weight is not available
entity_GNP, non-polymer, 522.196 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: pDest-566

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: GMTEYKLVVVGADGVGKSAL TIQLIQNHFVDEYDPTIEDS YRKQVVIDGETCLLDILDTA GQEEYSAMRDQYMRTGEGFL CVFAINNTKSFEDIHHYREQ IKRVKDSEDVPMVLVGNKSD LCSRTVDTKQAQDLARSYGI PFIETSAKTRQGVDDAFYTL VREIRKHKEK

Data sets:
Data typeCount
13C chemical shifts268
15N chemical shifts130
1H chemical shifts130

Additional metadata:

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

Assembly:

Entity Assembly IDEntity NameEntity ID
1Protein P121C KRAS G12D1
2GppNHp2
3Mg ion3

Entities:

Entity 1, Protein P121C KRAS G12D 170 residues - Formula weight is not available

1   GLYMETTHRGLUTYRLYSLEUVALVALVAL
2   GLYALAASPGLYVALGLYLYSSERALALEU
3   THRILEGLNLEUILEGLNASNHISPHEVAL
4   ASPGLUTYRASPPROTHRILEGLUASPSER
5   TYRARGLYSGLNVALVALILEASPGLYGLU
6   THRCYSLEULEUASPILELEUASPTHRALA
7   GLYGLNGLUGLUTYRSERALAMETARGASP
8   GLNTYRMETARGTHRGLYGLUGLYPHELEU
9   CYSVALPHEALAILEASNASNTHRLYSSER
10   PHEGLUASPILEHISHISTYRARGGLUGLN
11   ILELYSARGVALLYSASPSERGLUASPVAL
12   PROMETVALLEUVALGLYASNLYSSERASP
13   LEUCYSSERARGTHRVALASPTHRLYSGLN
14   ALAGLNASPLEUALAARGSERTYRGLYILE
15   PROPHEILEGLUTHRSERALALYSTHRARG
16   GLNGLYVALASPASPALAPHETYRTHRLEU
17   VALARGGLUILEARGLYSHISLYSGLULYS

Entity 2, GppNHp - C10 H17 N6 O13 P3 - 522.196 Da.

1   GNP

Entity 3, Mg ion - Mg - 24.305 Da.

1   MG

Samples:

sample_1: G12D P121C K-Ras4b protein, [U-99% 13C; U-99% 15N], 0.8 ± 0.02 mM; potassium chloride 100 mM; sodium chloride 50 mM; TCEP, [U-2H], 1 mM; GppNHp 0.8 ± 0.02 mM; MgCl2 2 mM; MES, [U-2H], [U-2H], 20 mM; sodium azide 0.02%; D2O 7%; DSS 250 uM

sample_2: G12D P121C K-Ras4b protein, [U-99% 13C; U-99% 15N], 0.8 ± 0.02 mM; potassium chloride 100 mM; sodium chloride 50 mM; GppNHp 0.8 ± 0.02 mM; MgCl2 2 mM; MES, [U-2H], [U-2H], 20 mM; D2O 7%; sodium azide 0.02%

sample_conditions_1: ionic strength: 0.15 M; pH: 6.5; pressure: 1 atm; temperature: 298 K

Experiments:

NameSampleSample stateSample conditions
1D 1Hsample_1isotropicsample_conditions_1
2D 1H-15N HSQCsample_1isotropicsample_conditions_1
2D 1H-13C HSQCsample_1isotropicsample_conditions_1
3D HNCAsample_1isotropicsample_conditions_1
3D CBCA(CO)NHsample_1isotropicsample_conditions_1
3D HNCACBsample_1isotropicsample_conditions_1
3D HN(CO)CAsample_1isotropicsample_conditions_1

Software:

NMRPipe vv10.9 - data processing

NMRDraw vv10.9 - data analysis

CcpNMR vv2.4 - peak picking and chemical shift assignment

TOPSPIN vv3.6.2 - Chemical Shift Referencing

NMR spectrometers:

  • Bruker Avance 700 MHz

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