BMRB Entry 34528
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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR34528
MolProbity Validation Chart
NMR-STAR file interactive viewer.
NMR-STAR v3 text file.
XML gzip file.
RDF gzip file.
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Title: Solution structure of MLKL executioner domain in complex with a covalent inhibitor PubMed: 33318170
Deposition date: 2020-07-09 Original release date: 2020-12-14
Authors: Ruebbelke, M.; Bauer, M.; Hamilton, J.; Binder, F.; Nar, H.; Zeeb, M.
Citation: Ruebbelke, M.; Dennis, F.; Bauer, M.; Binder, F.; Hamilton, J.; King, J.; Thamm, S.; Nar, H.; Zeeb, M.. "Locking mixed-lineage kinase domain-like protein in its auto-inhibited state prevents necroptosis" Proc. Natl. Acad. Sci. U.S.A. 117, 33272-33281 (2020).
Assembly members:
entity_1, polymer, 157 residues, 18184.961 Da.
entity_QOK, non-polymer, 268.269 Da.
Natural source: Common Name: Human Taxonomy ID: 9606 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Homo sapiens
Experimental source: Production method: recombinant technology Host organism: Escherichia coli
Entity Sequences (FASTA):
entity_1: GSPGENLKHIITLGQVIHKR
CEEMKYCKKQCRRLGHRVLG
LIKPLEMLQDQGKRSVPSEK
LTTAMNRFKAALEEANGEIE
KFSNRSNICRFLTASQDKIL
FKDVNRKLSDVWKELSLLLQ
VEQRMPVSPISQGASWAQED
QQDADEDRRAFQMLRRD
- assigned_chemical_shifts
- spectral_peak_list
| Data type | Count |
| 13C chemical shifts | 532 |
| 15N chemical shifts | 163 |
| 1H chemical shifts | 1112 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | unit_1 | 1 |
| 2 | unit_2 | 2 |
Entities:
Entity 1, unit_1 157 residues - 18184.961 Da.
| 1 | GLY | SER | PRO | GLY | GLU | ASN | LEU | LYS | HIS | ILE | ||||
| 2 | ILE | THR | LEU | GLY | GLN | VAL | ILE | HIS | LYS | ARG | ||||
| 3 | CYS | GLU | GLU | MET | LYS | TYR | CYS | LYS | LYS | GLN | ||||
| 4 | CYS | ARG | ARG | LEU | GLY | HIS | ARG | VAL | LEU | GLY | ||||
| 5 | LEU | ILE | LYS | PRO | LEU | GLU | MET | LEU | GLN | ASP | ||||
| 6 | GLN | GLY | LYS | ARG | SER | VAL | PRO | SER | GLU | LYS | ||||
| 7 | LEU | THR | THR | ALA | MET | ASN | ARG | PHE | LYS | ALA | ||||
| 8 | ALA | LEU | GLU | GLU | ALA | ASN | GLY | GLU | ILE | GLU | ||||
| 9 | LYS | PHE | SER | ASN | ARG | SER | ASN | ILE | CYS | ARG | ||||
| 10 | PHE | LEU | THR | ALA | SER | GLN | ASP | LYS | ILE | LEU | ||||
| 11 | PHE | LYS | ASP | VAL | ASN | ARG | LYS | LEU | SER | ASP | ||||
| 12 | VAL | TRP | LYS | GLU | LEU | SER | LEU | LEU | LEU | GLN | ||||
| 13 | VAL | GLU | GLN | ARG | MET | PRO | VAL | SER | PRO | ILE | ||||
| 14 | SER | GLN | GLY | ALA | SER | TRP | ALA | GLN | GLU | ASP | ||||
| 15 | GLN | GLN | ASP | ALA | ASP | GLU | ASP | ARG | ARG | ALA | ||||
| 16 | PHE | GLN | MET | LEU | ARG | ARG | ASP |
Entity 2, unit_2 - C11 H16 N4 O4 - 268.269 Da.
| 1 | QOK |
Samples:
sample_1: MLKL, [U-13C; U-15N], 340 uM; Compound 1200 uM; sodium phosphate 20 mM; sodium chloride 150 mM
sample_2: MLKL, [U-13C; U-15N], 385 uM; Compound 840 uM; sodium phosphate 20 mM; sodium chloride 150 mM
sample_conditions_1: ionic strength: 170 mM; pH: 7.5; pressure: 1 atm; temperature: 298 K
sample_conditions_2: ionic strength: 170 mM; pH: 7.1; pressure: 1 atm; temperature: 298 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-15N HSQC | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCACB | sample_1 | isotropic | sample_conditions_1 |
| 3D HNccH TOCSY | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCC TOCSY | sample_1 | isotropic | sample_conditions_1 |
| 3D 1H-15N NOESY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-13C HSQC aliphatic | sample_2 | isotropic | sample_conditions_2 |
| 2D 1H-13C HSQC aromatic | sample_2 | isotropic | sample_conditions_2 |
| 3D HCCH-TOCSY | sample_2 | isotropic | sample_conditions_2 |
| 3D HCCH-TOCSY | sample_2 | isotropic | sample_conditions_2 |
| 3D 1H-13C NOESY aliphatic | sample_2 | isotropic | sample_conditions_2 |
| 3D 1H-13C NOESY aromatic | sample_2 | isotropic | sample_conditions_2 |
| 3D filt. 1H-13C NOESY aliphatic | sample_2 | isotropic | sample_conditions_2 |
| 3D filt. 1H-13C NOESY aromatic | sample_2 | isotropic | sample_conditions_2 |
| 3D CBCA(CO)NH | sample_1 | isotropic | sample_conditions_1 |
Software:
CYANA v3.98.9, Guntert, Mumenthaler and Wuthrich - structure calculation
CcpNmr Analysis v2.4.2, CCPN - chemical shift assignment, peak picking
TopSpin v3.6, Bruker Biospin - collection
TopSpin v3.5, Bruker Biospin - processing
NMR spectrometers:
- Bruker AVANCE III 800 MHz
- Bruker AVANCE III 600 MHz
Download HSQC peak lists in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts