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BMRB: 34617

7O7B

Solution NMR Structure of the Neh1 Domain of Human Nuclear factor erythroid 2-related factor 2 (NRF2)

Authors

Brueschweiler, S.

Assembly

Isoform 3 of Nuclear factor erythroid 2-related factor 2

Entity

1. Isoform 3 of Nuclear factor erythroid 2-related factor 2 (polymer), 81 monomers, 9401.863 Da Detail

GAKHSSRLEA HLTRDELRAK ALHIPFPVEK IINLPVVDFN EMMSKEQFNE AQLALIRDIR RRGKNKVAAQ NCRKRKLENI V

Formula weight

9401.863 Da

Source organism

Exptl. method

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 82.7 %, Completeness: 50.4 %, Completeness (bb): 72.3 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	50.4 % (505 of 1001)	41.5 % (219 of 528)	59.4 % (224 of 377)	64.6 % (62 of 96)
Backbone	72.3 % (347 of 480)	65.8 % (106 of 161)	74.7 % (180 of 241)	78.2 % (61 of 78)
Sidechain	36.5 % (219 of 600)	30.8 % (113 of 367)	48.8 % (105 of 215)	5.6 % (1 of 18)
Aromatic	9.5 % (4 of 42)	19.0 % (4 of 21)	0.0 % (0 of 21)
Methyl	66.0 % (62 of 94)	63.8 % (30 of 47)	68.1 % (32 of 47)

1. entity 1

GAKHSSRLEA HLTRDELRAK ALHIPFPVEK IINLPVVDFN EMMSKEQFNE AQLALIRDIR RRGKNKVAAQ NCRKRKLENI V

Show sample condition

Sample

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 0.5 mM [U-100% 13C; U-100% 15N] neh1, 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
1	neh1	[U-100% 13C; U-100% 15N]		0.5 mM

Release date

2021-05-05

Citation

A Step Towards NRF2-DNA Interaction Inhibitors by Fragment-Based NMR Methods
Bruschweiler, S., Fuchs, J.E., Bader, G., McConnell, D.B., Konrat, R., Mayer, M.
ChemMedChem (2021), 16, 3576-3587, PubMed 34524728 , DOI 10.1002/cmdc.202100458 , Abstract

Related entities 1. Isoform 3 of Nuclear factor erythroid 2-related factor 2, : 1 : 8 : 46 entities Detail

Interaction partners 1. Isoform 3 of Nuclear factor erythroid 2-related factor 2, : 24 interactors Detail

More details for 24 interactors identified by 13 citations

Experiments performed 12 experiments Detail

1 3D HNCA

Instrument

Bruker Avance NOE - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 0.5 mM [U-100% 13C; U-100% 15N] neh1, 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
1	neh1	[U-100% 13C; U-100% 15N]		0.5 mM

2 3D HN(CO)CA

Instrument

Bruker Avance NOE - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 0.5 mM [U-100% 13C; U-100% 15N] neh1, 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
1	neh1	[U-100% 13C; U-100% 15N]		0.5 mM

3 3D HNCO

Instrument

Bruker Avance NOE - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 0.5 mM [U-100% 13C; U-100% 15N] neh1, 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
1	neh1	[U-100% 13C; U-100% 15N]		0.5 mM

4 3D HN(CA)CO

Instrument

Bruker Avance NOE - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 0.5 mM [U-100% 13C; U-100% 15N] neh1, 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
1	neh1	[U-100% 13C; U-100% 15N]		0.5 mM

5 3D CBCA(CO)NH

Instrument

Bruker Avance NOE - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 0.5 mM [U-100% 13C; U-100% 15N] neh1, 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
1	neh1	[U-100% 13C; U-100% 15N]		0.5 mM

6 3D HNCACB

Instrument

Bruker Avance NOE - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 0.5 mM [U-100% 13C; U-100% 15N] neh1, 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
1	neh1	[U-100% 13C; U-100% 15N]		0.5 mM

7 3D (H)CCONNH

Instrument

Bruker Avance NOE - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 0.5 mM [U-100% 13C; U-100% 15N] neh1, 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
1	neh1	[U-100% 13C; U-100% 15N]		0.5 mM

8 3D HCCH-TOCSY

Instrument

Bruker AVANCE III HD - 800 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 0.5 mM [U-100% 13C; U-100% 15N] neh1, 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
1	neh1	[U-100% 13C; U-100% 15N]		0.5 mM

9 3D 1H-13C NOESY aliphatic

Instrument

Bruker AVANCE III HD - 800 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 0.5 mM [U-100% 13C; U-100% 15N] neh1, 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
1	neh1	[U-100% 13C; U-100% 15N]		0.5 mM

10 3D 1H-15N NOESY

Instrument

Bruker AVANCE III HD - 800 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 0.5 mM [U-100% 13C; U-100% 15N] neh1, 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
1	neh1	[U-100% 13C; U-100% 15N]		0.5 mM

11 2D 1H-13C HSQC

Instrument

Bruker AVANCE III HD - 800 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 0.5 mM [U-100% 13C; U-100% 15N] neh1, 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
1	neh1	[U-100% 13C; U-100% 15N]		0.5 mM

12 2D 1H-15N HSQC

Instrument

Bruker AVANCE III HD - 800 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 0.5 mM [U-100% 13C; U-100% 15N] neh1, 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
1	neh1	[U-100% 13C; U-100% 15N]		0.5 mM

Chemical shift validation 3 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr34617_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	OK

Disulfide bonds

None

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

None

Non-standard residues

None

Content subtype: bmr34617_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	OK	528		81.5 (chain: 1, length: 81)
1	Chemical shift references	chem_shift_reference_1	OK	3		No information

Assigned chemical shifts

Saveframe: assigned_chemical_shifts_1
- Status: OK
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 81, Sequence coverage: 81.5%
- Total number of assignments
  - ¹H chemical shifts: 258
  - ¹³C chemical shifts: 209
  - ¹⁵N chemical shifts: 61
- Completeness of assignments
  - Entity_assemble_ID: 1
- Peptide bond of PRO
- Rotameric state of ILE , LEU, and VAL
- Histogram of normalized assigned chemical shifts
- Random coil index and derived parameters (S² and NMR RMSD)
  - Chain_ID: 1

Keywords DNA BINDING PROTEIN, antioxidant response, basic leucine zipper (bZIP) transcription factor, cap n collar (CNC)