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BMRB: 34526

7NM5

Solution structure of unliganded MLKL executioner domain

Authors

Ruebbelke, M., Bauer, M., Nar, H., Zeeb, M.

Assembly

Mixed lineage kinase domain-like protein

Entity

1. Mixed lineage kinase domain-like protein (polymer), 157 monomers, 18153.69 Da Detail

GSPGENLKHI ITLGQVIHKR CEEMKYCKKQ CRRLGHRVLG LIKPLEMLQD QGKRSVPSEK LTTAMNRFKA ALEEANGEIE KFSNRSNICR FLTASQDKIL FKDVNRKLSD VWKELSLLLQ VEQRMPVSPI SQGASWAQED QQDADEDRRA FQMLRRD

Formula weight

18153.69 Da

Source organism

Exptl. method

Data set

assigned_chemical_shifts, spectral_peak_list

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 86.9 %, Completeness (bb): 82.3 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	86.9 % (1662 of 1912)	92.8 % (937 of 1010)	77.9 % (558 of 716)	89.8 % (167 of 186)
Backbone	82.3 % (767 of 932)	95.0 % (301 of 317)	69.3 % (321 of 463)	95.4 % (145 of 152)
Sidechain	89.5 % (1010 of 1129)	89.3 % (619 of 693)	92.0 % (370 of 402)	61.8 % (21 of 34)
Aromatic	76.6 % (72 of 94)	76.6 % (36 of 47)	75.6 % (34 of 45)	100.0 % (2 of 2)
Methyl	98.7 % (152 of 154)	97.4 % (75 of 77)	100.0 % (77 of 77)

1. entity 1

GSPGENLKHI ITLGQVIHKR CEEMKYCKKQ CRRLGHRVLG LIKPLEMLQD QGKRSVPSEK LTTAMNRFKA ALEEANGEIE KFSNRSNICR FLTASQDKIL FKDVNRKLSD VWKELSLLLQ VEQRMPVSPI SQGASWAQED QQDADEDRRA FQMLRRD

Show sample condition

Sample #1

Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 298 K, pH 7.5, Details 400 uM [U-13C; U-15N] MLKL, 93% H2O/7% D2O

#	Name	Isotope labeling	Type	Concentration
1	MLKL	[U-13C; U-15N]		400 uM
2	sodium phosphate	natural abundance		20 mM
3	sodium chloride	natural abundance		150 mM

Sample #2

Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 7.5, Details 430 uM [U-13C; U-15N] MLKL, 100% D2O

#	Name	Isotope labeling	Type	Concentration
4	MLKL	[U-13C; U-15N]		430 uM
5	sodium phosphate	natural abundance		20 mM
6	sodium chloride	natural abundance		150 mM

Release date

2020-12-07

Citation

Locking mixed-lineage kinase domain-like protein in its auto-inhibited state prevents necroptosis
Ruebbelke, M., Fiegen, D., Bauer, M., Binder, F., Hamilton, J., King, J., Thamm, S., Nar, H., Zeeb, M.
Proc. Natl. Acad. Sci. U. S. A. (2020), 117, 33272-33281, PubMed 33318170 , DOI 10.1073/pnas.2017406117 , Abstract

Related entities 1. Mixed lineage kinase domain-like protein, : 1 : 4 : 6 : 8 entities Detail

Interaction partners 1. Mixed lineage kinase domain-like protein, : 11 interactors Detail

More details for 11 interactors identified by 5 citations

Experiments performed 12 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker AVANCE III HD - 800 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 298 K, pH 7.5, Details 400 uM [U-13C; U-15N] MLKL, 93% H2O/7% D2O

#	Name	Isotope labeling	Type	Concentration
1	MLKL	[U-13C; U-15N]		400 uM
2	sodium phosphate	natural abundance		20 mM
3	sodium chloride	natural abundance		150 mM

2 3D HNCACB

Instrument

Bruker AVANCE III HD - 800 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 298 K, pH 7.5, Details 400 uM [U-13C; U-15N] MLKL, 93% H2O/7% D2O

#	Name	Isotope labeling	Type	Concentration
1	MLKL	[U-13C; U-15N]		400 uM
2	sodium phosphate	natural abundance		20 mM
3	sodium chloride	natural abundance		150 mM

3 3D 1H-15N NOESY

Instrument

Bruker AVANCE III HD - 800 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 298 K, pH 7.5, Details 400 uM [U-13C; U-15N] MLKL, 93% H2O/7% D2O

#	Name	Isotope labeling	Type	Concentration
1	MLKL	[U-13C; U-15N]		400 uM
2	sodium phosphate	natural abundance		20 mM
3	sodium chloride	natural abundance		150 mM

4 3D HNCCh-TOCSY

Instrument

Bruker AVANCE III HD - 800 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 298 K, pH 7.5, Details 400 uM [U-13C; U-15N] MLKL, 93% H2O/7% D2O

#	Name	Isotope labeling	Type	Concentration
1	MLKL	[U-13C; U-15N]		400 uM
2	sodium phosphate	natural abundance		20 mM
3	sodium chloride	natural abundance		150 mM

5 3D HNccH-TOCSY

Instrument

Bruker AVANCE III HD - 800 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 298 K, pH 7.5, Details 400 uM [U-13C; U-15N] MLKL, 93% H2O/7% D2O

#	Name	Isotope labeling	Type	Concentration
1	MLKL	[U-13C; U-15N]		400 uM
2	sodium phosphate	natural abundance		20 mM
3	sodium chloride	natural abundance		150 mM

6 2D 1H-13C HSQC aliphatic

Instrument

Bruker AVANCE III HD - 800 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 7.1, Details 430 uM [U-13C; U-15N] MLKL, 100% D2O

#	Name	Isotope labeling	Type	Concentration
4	MLKL	[U-13C; U-15N]		430 uM
5	sodium phosphate	natural abundance		20 mM
6	sodium chloride	natural abundance		150 mM

7 2D 1H-13C HSQC aromatic

Instrument

Bruker AVANCE III HD - 800 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 7.1, Details 430 uM [U-13C; U-15N] MLKL, 100% D2O

#	Name	Isotope labeling	Type	Concentration
4	MLKL	[U-13C; U-15N]		430 uM
5	sodium phosphate	natural abundance		20 mM
6	sodium chloride	natural abundance		150 mM

8 3D HCCH-TOCSY

Instrument

Bruker AVANCE III HD - 800 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 7.1, Details 430 uM [U-13C; U-15N] MLKL, 100% D2O

#	Name	Isotope labeling	Type	Concentration
4	MLKL	[U-13C; U-15N]		430 uM
5	sodium phosphate	natural abundance		20 mM
6	sodium chloride	natural abundance		150 mM

9 3D HCCH-TOCSY

Instrument

Bruker AVANCE III HD - 800 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 7.1, Details 430 uM [U-13C; U-15N] MLKL, 100% D2O

#	Name	Isotope labeling	Type	Concentration
4	MLKL	[U-13C; U-15N]		430 uM
5	sodium phosphate	natural abundance		20 mM
6	sodium chloride	natural abundance		150 mM

10 3D 1H-13C NOESY aromatic

Instrument

Bruker AVANCE III HD - 800 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 7.1, Details 430 uM [U-13C; U-15N] MLKL, 100% D2O

#	Name	Isotope labeling	Type	Concentration
4	MLKL	[U-13C; U-15N]		430 uM
5	sodium phosphate	natural abundance		20 mM
6	sodium chloride	natural abundance		150 mM

11 3D 1H-13C NOESY aliphatic

Instrument

Bruker AVANCE III HD - 800 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 7.1, Details 430 uM [U-13C; U-15N] MLKL, 100% D2O

#	Name	Isotope labeling	Type	Concentration
4	MLKL	[U-13C; U-15N]		430 uM
5	sodium phosphate	natural abundance		20 mM
6	sodium chloride	natural abundance		150 mM

12 3D 1H-15N NOESY

Instrument

Bruker AVANCE III HD - 800 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 298 K, pH 7.5, Details 400 uM [U-13C; U-15N] MLKL, 93% H2O/7% D2O

#	Name	Isotope labeling	Type	Concentration
1	MLKL	[U-13C; U-15N]		400 uM
2	sodium phosphate	natural abundance		20 mM
3	sodium chloride	natural abundance		150 mM

Chemical shift validation 3 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr34526_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: bmr34526_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	1796		99.4 (chain: 1, length: 157)
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: 157, Sequence coverage: 99.4%
- Total number of assignments
  - ¹H chemical shifts: 1103
  - ¹³C chemical shifts: 529
  - ¹⁵N chemical shifts: 164
- Completeness of assignments
  - Entity_assemble_ID: 1
- Redox state of CYS
- Peptide bond of PRO
- Tautomeric state of HIS
- 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 LIPID BINDING PROTEIN, Necroptosis