BMRBj - BMREntryMaster

Found 1 Document (0.996 seconds)

BMRB: 30845

7Q9U

The haddock model of GDP KRas in complex with promazine using chemical shift perturbations and intermolecular NOEs

Authors

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

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 P2Z (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: 26.1 %, Completeness (bb): 61.6 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹⁵N
All	26.1 % (316 of 1211)	15.7 % (161 of 1023)	82.4 % (155 of 188)
Backbone	61.6 % (314 of 510)	46.1 % (159 of 345)	93.9 % (155 of 165)
Sidechain	0.3 % (2 of 701)	0.3 % (2 of 678)	0.0 % (0 of 23)
Aromatic	0.0 % (0 of 70)	0.0 % (0 of 70)
Methyl	0.0 % (0 of 95)	0.0 % (0 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 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4, Details 0.8 mM [U-99% 13C; U-99% 15N] KRAS, 1.0 mM P2Z, 5 mM [U-99% 2H] DTT, 10 uM [U-99% 2H] DSS, 25 mM sodium phosphate, 50 mM sodium chloride, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	KRAS	[U-99% 13C; U-99% 15N]	0.8 mM
2	P2Z	natural abundance	1.0 mM
3	DTT	[U-99% 2H]	5 mM
4	DSS	[U-99% 2H]	10 uM
5	sodium phosphate	natural abundance	25 mM
6	sodium chloride	natural abundance	50 mM

Sample #2

Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4, Details 0.8 mM [U-99% 13C; U-99% 15N] KRAS, 1.0 mM P2Z, 5 mM [U-99% 2H] DTT, 10 uM [U-99% 2H] DSS, 25 mM sodium phosphate, 50 mM sodium chloride, 100% D2O

#	Name	Isotope labeling	Concentration
7	KRAS	[U-99% 13C; U-99% 15N]	0.8 mM
8	P2Z	natural abundance	1.0 mM
9	DTT	[U-99% 2H]	5 mM
10	DSS	[U-99% 2H]	10 uM
11	sodium phosphate	natural abundance	25 mM
12	sodium chloride	natural abundance	50 mM

Release date

2021-02-14

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

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

More details for 53 interactors identified by 17 citations

Experiments performed 10 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker AVANCE - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4, Details 0.8 mM [U-99% 13C; U-99% 15N] KRAS, 1.0 mM P2Z, 5 mM [U-99% 2H] DTT, 10 uM [U-99% 2H] DSS, 25 mM sodium phosphate, 50 mM sodium chloride, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	KRAS	[U-99% 13C; U-99% 15N]	0.8 mM
2	P2Z	natural abundance	1.0 mM
3	DTT	[U-99% 2H]	5 mM
4	DSS	[U-99% 2H]	10 uM
5	sodium phosphate	natural abundance	25 mM
6	sodium chloride	natural abundance	50 mM

2 3D CBCA(CO)NH

Instrument

Bruker AVANCE - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	KRAS	[U-99% 13C; U-99% 15N]	0.8 mM
2	P2Z	natural abundance	1.0 mM
3	DTT	[U-99% 2H]	5 mM
4	DSS	[U-99% 2H]	10 uM
5	sodium phosphate	natural abundance	25 mM
6	sodium chloride	natural abundance	50 mM

3 3D HNCACB

Instrument

Bruker AVANCE - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	KRAS	[U-99% 13C; U-99% 15N]	0.8 mM
2	P2Z	natural abundance	1.0 mM
3	DTT	[U-99% 2H]	5 mM
4	DSS	[U-99% 2H]	10 uM
5	sodium phosphate	natural abundance	25 mM
6	sodium chloride	natural abundance	50 mM

4 3D C(CO)NH

Instrument

Bruker AVANCE - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	KRAS	[U-99% 13C; U-99% 15N]	0.8 mM
2	P2Z	natural abundance	1.0 mM
3	DTT	[U-99% 2H]	5 mM
4	DSS	[U-99% 2H]	10 uM
5	sodium phosphate	natural abundance	25 mM
6	sodium chloride	natural abundance	50 mM

5 3D H(CCO)NH

Instrument

Bruker AVANCE - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	KRAS	[U-99% 13C; U-99% 15N]	0.8 mM
2	P2Z	natural abundance	1.0 mM
3	DTT	[U-99% 2H]	5 mM
4	DSS	[U-99% 2H]	10 uM
5	sodium phosphate	natural abundance	25 mM
6	sodium chloride	natural abundance	50 mM

6 2D 1H-13C HSQC

Instrument

Bruker AVANCE - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4, Details 0.8 mM [U-99% 13C; U-99% 15N] KRAS, 1.0 mM P2Z, 5 mM [U-99% 2H] DTT, 10 uM [U-99% 2H] DSS, 25 mM sodium phosphate, 50 mM sodium chloride, 100% D2O

#	Name	Isotope labeling	Concentration
7	KRAS	[U-99% 13C; U-99% 15N]	0.8 mM
8	P2Z	natural abundance	1.0 mM
9	DTT	[U-99% 2H]	5 mM
10	DSS	[U-99% 2H]	10 uM
11	sodium phosphate	natural abundance	25 mM
12	sodium chloride	natural abundance	50 mM

7 3D CCH-TOCSY

Instrument

Bruker AVANCE - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
7	KRAS	[U-99% 13C; U-99% 15N]	0.8 mM
8	P2Z	natural abundance	1.0 mM
9	DTT	[U-99% 2H]	5 mM
10	DSS	[U-99% 2H]	10 uM
11	sodium phosphate	natural abundance	25 mM
12	sodium chloride	natural abundance	50 mM

8 3D 1H-13C NOESY aliphatic

Instrument

Bruker AVANCE - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
7	KRAS	[U-99% 13C; U-99% 15N]	0.8 mM
8	P2Z	natural abundance	1.0 mM
9	DTT	[U-99% 2H]	5 mM
10	DSS	[U-99% 2H]	10 uM
11	sodium phosphate	natural abundance	25 mM
12	sodium chloride	natural abundance	50 mM

9 15N-FILTERED 3D NOESY- 1H

Instrument

Bruker AVANCE - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
7	KRAS	[U-99% 13C; U-99% 15N]	0.8 mM
8	P2Z	natural abundance	1.0 mM
9	DTT	[U-99% 2H]	5 mM
10	DSS	[U-99% 2H]	10 uM
11	sodium phosphate	natural abundance	25 mM
12	sodium chloride	natural abundance	50 mM

10 2D 1H-13C HSQC aliphatic

Instrument

Bruker AVANCE - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
7	KRAS	[U-99% 13C; U-99% 15N]	0.8 mM
8	P2Z	natural abundance	1.0 mM
9	DTT	[U-99% 2H]	5 mM
10	DSS	[U-99% 2H]	10 uM
11	sodium phosphate	natural abundance	25 mM
12	sodium chloride	natural abundance	50 mM

Chemical shift validation 6 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr30845_3.str
Diamagnetism of the molecular assembly	True (excluding Oxygen atoms)
Whether the assembly has a disulfide bond	None
Whether the assembly has a other bond	None
Whether the assembly contains a cyclic polymer	None
Overall data processing status	Warning

Disulfide bonds

None

Other bonds (neither disulfide, covalent nor hydrogen bonds, e.g. Zinc–sulphur bond)

None

Non-standard residues

None

Content subtype: bmr30845_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	310		91.7 (chain: 1, length: 169)
1	Chemical shift references	chem_shift_reference_1	OK	3		No information

Assigned chemical shifts

Saveframe: assigned_chemical_shifts_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 169, Sequence coverage: 91.7%
- Total number of assignments
  - ¹H chemical shifts: 155
  - ¹⁵N chemical shifts: 155
- Completeness of assignments
  - Entity_assemble_ID: 1
- Histogram of normalized assigned chemical shifts
- Random coil index and derived parameters (S² and NMR RMSD)
  - Chain_ID: 1

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	1023	155	15.2
¹⁵N chemical shifts	188	155	82.4

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	345	155	44.9
¹⁵N chemical shifts	165	155	93.9

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	678	0	0.0
¹⁵N chemical shifts	23	0	0.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	99	0	0.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	70	0	0.0

Keywords CHEMICAL SHIFT CHANGES, GDP KRAS, HADDOCK STRUCTURE MODEL, HYDROLASE, INTERMOLECULAR NOE, SMALL MOLECULE LIGAND

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Found 1 Document (0.996 seconds)

BMRB: 30845

Sample #1

Sample #2

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 10 experiments Detail

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Chemical shift validation 6 contents Detail