BMRB: 30906

The haddock model of GDP KRas in complex with promethazine using NMR chemical shift perturbations

Authors

Wang, X., Gorfe, A.A., Putkey, J.P.

Assembly

GTPase KRas (E.C.3.6.5.2)

Entity

1. GTPase KRas (E.C.3.6.5.2), entity 1 (polymer), 169 monomers, 19245.52 Da Detail

MTEYKLVVVG AGGVGKSALT IQLIQNHFVD EYDPTIEDSY RKQVVIDGET CLLDILDTAG QEEYSAMRDQ YMRTGEGFLC VFAINNTKSF EDIHHYREQI KRVKDSEDVP MVLVGNKCDL PSRTVDTKQA QDLARSYGIP FIETSAKTRQ GVDDAFYTLV REIRKHKEK

2. GTPase KRas (E.C.3.6.5.2), entity GDP (non-polymer), 443.201 Da
3. GTPase KRas (E.C.3.6.5.2), entity MG (non-polymer), 24.305 Da
4. GTPase KRas (E.C.3.6.5.2), entity ZM7 (non-polymer), 284.419 Da

Total weight

19997.445 Da

Max. entity weight

19245.52 Da

Source organism

Homo sapiens

Exptl. method

solution NMR

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 91.7 %, Completeness: 27.3 %, Completeness (bb): 61.4 % Detail

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Polymer type: polypeptide(L)

	Total	1H	15N
All	27.3 % (330 of 1211)	17.1 % (175 of 1023)	82.4 % (155 of 188)
Backbone	61.4 % (313 of 510)	45.8 % (158 of 345)	93.9 % (155 of 165)
Sidechain	2.4 % (17 of 701)	2.5 % (17 of 678)	0.0 % (0 of 23)
Aromatic	0.0 % (0 of 70)	0.0 % (0 of 70)
Methyl	2.1 % (2 of 95)	2.1 % (2 of 95)

1. entity 1

MTEYKLVVVG AGGVGKSALT IQLIQNHFVD EYDPTIEDSY RKQVVIDGET CLLDILDTAG QEEYSAMRDQ YMRTGEGFLC VFAINNTKSF EDIHHYREQI KRVKDSEDVP MVLVGNKCDL PSRTVDTKQA QDLARSYGIP FIETSAKTRQ GVDDAFYTLV REIRKHKEK

Show sample condition

Sample #1

Solvent system 95% H2O/5% D2O, Pressure 1 Pa, Temperature 298 K, pH 7.4, Details 0.8 mM [U-99% 13C; U-99% 15N] GTPase KRas, 1.0 mM PMZ, 5 mM [U-99% 2H] DTT, 25 mM sodium phosphate, 50 mM sodium chloride, 10 uM [U-99% 2H] DSS, 5 mM MAGNESIUM ION, 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
1	GTPase KRas	[U-99% 13C; U-99% 15N]		0.8 mM
2	PMZ	natural abundance		1.0 mM
3	DTT	[U-99% 2H]		5 mM
4	sodium phosphate	natural abundance		25 mM
5	sodium chloride	natural abundance		50 mM
6	DSS	[U-99% 2H]		10 uM
7	MAGNESIUM ION	natural abundance		5 mM

Sample #2

Solvent system 100% D2O, Pressure 1 Pa, Temperature 298 K, pH 7.4, Details 0.8 mM [U-99% 13C; U-99% 15N] GTPase KRas, 1.0 mM PMZ, 5 mM [U-99% 2H] DTT, 25 mM sodium phosphate, 50 mM sodium chloride, 5 mM MAGNESIUM ION, 10 uM [U-99% 2H] DSS, 100% D2O

#	Name	Isotope labeling	Type	Concentration
8	GTPase KRas	[U-99% 13C; U-99% 15N]		0.8 mM
9	PMZ	natural abundance		1.0 mM
10	DTT	[U-99% 2H]		5 mM
11	sodium phosphate	natural abundance		25 mM
12	sodium chloride	natural abundance		50 mM
13	DSS	[U-99% 2H]		10 uM
14	MAGNESIUM ION	natural abundance		5 mM

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Release date

2022-05-03

Citation

Antipsychotic phenothiazine drugs bind to KRAS in vitro
Wang, X., Gorfe, A.A., Putkey, J.A.
J. Biomol. NMR (2021), 75, 233-244, PubMed 34176062 , DOI 10.1007/s10858-021-00371-z , Abstract

Entries sharing articles BMRB: 1 entries Detail

Related entities 1. GTPase KRas (E.C.3.6.5.2), entity 1, : 1 : 24 : 5 : 74 : 195 entities Detail

Interaction partners 1. GTPase KRas (E.C.3.6.5.2), entity 1, : 53 interactors Detail

Experiments performed 5 experiments Detail

Chemical shift validation 6 contents Detail