BMRBj - BMREntryMaster

Found 1 Document (1.11 seconds)

BMRB: 34528

7NM5

Solution structure of MLKL executioner domain in complex with a covalent inhibitor

Authors

Ruebbelke, M., Bauer, M., Hamilton, J., Binder, F., Nar, H., Zeeb, M.

Assembly

Mixed lineage kinase domain-like protein,Mixed lineage kinase domain-like protein

Entity

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

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

2. Mixed lineage kinase domain-like protein,Mixed lineage kinase domain-like protein, entity QOK (non-polymer), 268.269 Da

Total weight

18421.959 Da

Max. entity weight

18153.69 Da

Source organism

Homo sapiens

Exptl. method

solution NMR

Data set

assigned_chemical_shifts, spectral_peak_list

Chem. Shift Complete

Sequence coverage: 99.4 %, Completeness: 86.6 %, Completeness (bb): 82.3 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	86.6 % (1656 of 1912)	93.5 % (944 of 1010)	76.3 % (546 of 716)	89.2 % (166 of 186)
Backbone	82.3 % (767 of 932)	97.5 % (309 of 317)	67.2 % (311 of 463)	96.7 % (147 of 152)
Sidechain	91.3 % (1031 of 1129)	91.6 % (635 of 693)	93.8 % (377 of 402)	55.9 % (19 of 34)
Aromatic	84.0 % (79 of 94)	85.1 % (40 of 47)	82.2 % (37 of 45)	100.0 % (2 of 2)
Methyl	100.0 % (154 of 154)	100.0 % (77 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 7.1, Details 340 uM [U-13C; U-15N] MLKL, 1200 uM Compound, 93% H2O/7% D2O

#	Name	Isotope labeling	Concentration
1	MLKL	[U-13C; U-15N]	340 uM
2	Compound	natural abundance	1200 uM
3	sodium phosphate	natural abundance	20 mM
4	sodium chloride	natural abundance	150 mM

Sample #2

Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 7.1, Details 385 uM [U-13C; U-15N] MLKL, 840 uM Compound, 100% D2O

#	Name	Isotope labeling	Concentration
5	MLKL	[U-13C; U-15N]	385 uM
6	Compound	natural abundance	840 uM
7	sodium phosphate	natural abundance	20 mM
8	sodium chloride	natural abundance	150 mM

Release date

2020-07-18

Citation

Locking mixed-lineage kinase domain-like protein in its auto-inhibited state prevents necroptosis
Ruebbelke, M., Dennis, F., 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,Mixed lineage kinase domain-like protein, entity 1, : 1 : 4 : 6 : 8 entities Detail

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

More details for 11 interactors identified by 5 citations

Experiments performed 14 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker AVANCE III - 800 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 298 K, pH 7.5, Details 340 uM [U-13C; U-15N] MLKL, 1200 uM Compound, 93% H2O/7% D2O

#	Name	Isotope labeling	Concentration
1	MLKL	[U-13C; U-15N]	340 uM
2	Compound	natural abundance	1200 uM
3	sodium phosphate	natural abundance	20 mM
4	sodium chloride	natural abundance	150 mM

2 3D HNCACB

Instrument

Bruker AVANCE III - 600 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 298 K, pH 7.5, Details 340 uM [U-13C; U-15N] MLKL, 1200 uM Compound, 93% H2O/7% D2O

#	Name	Isotope labeling	Concentration
1	MLKL	[U-13C; U-15N]	340 uM
2	Compound	natural abundance	1200 uM
3	sodium phosphate	natural abundance	20 mM
4	sodium chloride	natural abundance	150 mM

3 3D HNccH TOCSY

Instrument

Bruker AVANCE III - 600 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 298 K, pH 7.5, Details 340 uM [U-13C; U-15N] MLKL, 1200 uM Compound, 93% H2O/7% D2O

#	Name	Isotope labeling	Concentration
1	MLKL	[U-13C; U-15N]	340 uM
2	Compound	natural abundance	1200 uM
3	sodium phosphate	natural abundance	20 mM
4	sodium chloride	natural abundance	150 mM

4 3D HNCC TOCSY

Instrument

Bruker AVANCE III - 600 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 298 K, pH 7.5, Details 340 uM [U-13C; U-15N] MLKL, 1200 uM Compound, 93% H2O/7% D2O

#	Name	Isotope labeling	Concentration
1	MLKL	[U-13C; U-15N]	340 uM
2	Compound	natural abundance	1200 uM
3	sodium phosphate	natural abundance	20 mM
4	sodium chloride	natural abundance	150 mM

5 3D 1H-15N NOESY

Instrument

Bruker AVANCE III - 800 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 298 K, pH 7.5, Details 340 uM [U-13C; U-15N] MLKL, 1200 uM Compound, 93% H2O/7% D2O

#	Name	Isotope labeling	Concentration
1	MLKL	[U-13C; U-15N]	340 uM
2	Compound	natural abundance	1200 uM
3	sodium phosphate	natural abundance	20 mM
4	sodium chloride	natural abundance	150 mM

6 2D 1H-13C HSQC aliphatic