BMRB Entry 50774

Name: Full assignment of 13C,15N-labeled Mg2+-free oncogenic mutant human KRas4B-G12C(1-169) bound to GDP in open conformation at physiological pH
Published: 2022-07-05

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR50774

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title:

Full assignment of 13C,15N-labeled Mg2+-free oncogenic mutant human KRas4B-G12C(1-169) bound to GDP in open conformation at physiological pH

Deposition date:

2021-02-17

Original release date:

2022-07-05

Authors:

Palfy, Gyula; Akontz-Kiss, Hanna; Vida, Istvan; Perczel, Andras

Citation:

Citation: Palfy, Gyula; Menyhard, Dora; Akontz-Kiss, Hanna; Vida, Istvan; Batta, Gyula; Toke, Orsolya; Perczel, Andras. "The Importance of Mg2+-free State in Nucleotide Exchange of Oncogenic K-Ras Mutants" Chemistry 28, e202201449-e202201449 (2022).
PubMed: 35781716

Assembly members:

Assembly members:
entity_1, polymer, 171 residues, Formula weight is not available
entity_GDP, non-polymer, 443.201 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: BL21

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: GHMTEYKLVVVGACGVGKSA LTIQLIQNHFVDEYDPTIED SYRKQVVIDGETCLLDILDT AGQEEYSAMRDQYMRTGEGF LCVFAINNTKSFEDIHHYRE QIKRVKDSEDVPMVLVGNKC DLPSRTVDTKQAQDLARSYG IPFIETSAKTRQGVDDAFYT LVREIRKHKEK

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1

Data type	Count
13C chemical shifts	597
15N chemical shifts	163
1H chemical shifts	226

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	KRas-G12C	1
2	GDP	2

Entities:

Entity 1, KRas-G12C 171 residues - Formula weight is not available

1

GLY

HIS

MET

THR

GLU

TYR

LYS

LEU

VAL

2

VAL

GLY

ALA

CYS

GLY

VAL

GLY

LYS

SER

ALA

3

LEU

THR

ILE

GLN

LEU

ILE

GLN

ASN

HIS

PHE

4

VAL

ASP

GLU

TYR

ASP

PRO

THR

ILE

GLU

ASP

5

SER

TYR

ARG

LYS

GLN

VAL

ILE

ASP

GLY

6

GLU

THR

CYS

LEU

ASP

ILE

LEU

ASP

THR

7

ALA

GLY

GLN

GLU

TYR

SER

ALA

MET

ARG

8

ASP

GLN

TYR

MET

ARG

THR

GLY

GLU

GLY

PHE

9

LEU

CYS

VAL

PHE

ALA

ILE

ASN

THR

LYS

10

SER

PHE

GLU

ASP

ILE

HIS

TYR

ARG

GLU

11

GLN

ILE

LYS

ARG

VAL

LYS

ASP

SER

GLU

ASP

12

VAL

PRO

MET

VAL

LEU

VAL

GLY

ASN

LYS

CYS

13

ASP

LEU

PRO

SER

ARG

THR

VAL

ASP

THR

LYS

14

GLN

ALA

GLN

ASP

LEU

ALA

ARG

SER

TYR

GLY

15

ILE

PRO

PHE

ILE

GLU

THR

SER

ALA

LYS

THR

16

ARG

GLN

GLY

VAL

ASP

ALA

PHE

TYR

THR

17

LEU

VAL

ARG

GLU

ILE

ARG

LYS

HIS

LYS

GLU

18

LYS

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

1

GDP

Samples:

sample_1: Mg2+-free KRas-G12C-GDP, [U-100% 13C; U-100% 15N], 1 mM; EDTA 10 mM; D2O, [U-100% 2H], 10%; DSS 1%; NaCl 137 mM; KCl 2.7 mM; Na2HPO4 10 mM; KH2PO4 1.8 mM

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

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-15N TROSY	sample_1	isotropic	sample_conditions_1
3D BEST-TROSY HNCO	sample_1	isotropic	sample_conditions_1
3D BEST-TROSY HN(CA)CO	sample_1	isotropic	sample_conditions_1
3D BEST-TROSY HNCA	sample_1	isotropic	sample_conditions_1
3D BEST-TROSY HN(CO)CA	sample_1	isotropic	sample_conditions_1
3D BEST-TROSY HNCACB	sample_1	isotropic	sample_conditions_1
3D BEST-TROSY HN(CO)CACB	sample_1	isotropic	sample_conditions_1
3D CC(CO)NH	sample_1	isotropic	sample_conditions_1

Software:

TOPSPIN v3.6 - collection, processing

CARA - chemical shift assignment

NMR spectrometers:

Bruker AVANCE III 700 MHz

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