BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB

BMRB Entry 30458

Title: Direct Activation of the Executioner Domain of MLKL by a Select Repertoire of Inositol Phosphates   PubMed: 31031142

Deposition date: 2018-04-24 Original release date: 2019-05-07

Authors: Royappa, G.; McNamara, D.; Moldoveanu, T.

Citation: McNamara, D.; Dovey, C.; Hale, A.; Quarato, G.; Grace, C.; Guibao, C.; Diep, J.; Nourse, A.; Cai, C.; Wu, H.; Kalathur, R.; Green, D.; York, J.; Carette, J.; Moldoveanu, T.. "Direct Activation of Human MLKL by a Select Repertoire of Inositol Phosphate Metabolites"  Cell Chem. Biol. ., .-. (2019).

Assembly members:
entity_1, polymer, 156 residues, 18261.078 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: MENLKHIITLGQVIHKRCEE MKYCKKQCRRLGHRVLGLIK PLEMLQDQGKRSVPSEKLTT AMNRFKAALEEANGEIEKFS NRSNICRFLTASQDKILFKD VNRKLSDVWKELSLLLQVEQ RMPVSPISQGASWAQEDQQD ADEDRRAFQMLRRDNE

Data sets:
Data typeCount
13C chemical shifts696
15N chemical shifts174
1H chemical shifts1156

Additional metadata:

  • Assembly
  • Samples and Experiments
  • Software
  • Spectrometers
  • Hide all

Assembly:

Entity Assembly IDEntity NameEntity ID
1entity_11

Entities:

Entity 1, entity_1 156 residues - 18261.078 Da.

1   METGLUASNLEULYSHISILEILETHRLEU
2   GLYGLNVALILEHISLYSARGCYSGLUGLU
3   METLYSTYRCYSLYSLYSGLNCYSARGARG
4   LEUGLYHISARGVALLEUGLYLEUILELYS
5   PROLEUGLUMETLEUGLNASPGLNGLYLYS
6   ARGSERVALPROSERGLULYSLEUTHRTHR
7   ALAMETASNARGPHELYSALAALALEUGLU
8   GLUALAASNGLYGLUILEGLULYSPHESER
9   ASNARGSERASNILECYSARGPHELEUTHR
10   ALASERGLNASPLYSILELEUPHELYSASP
11   VALASNARGLYSLEUSERASPVALTRPLYS
12   GLULEUSERLEULEULEUGLNVALGLUGLN
13   ARGMETPROVALSERPROILESERGLNGLY
14   ALASERTRPALAGLNGLUASPGLNGLNASP
15   ALAASPGLUASPARGARGALAPHEGLNMET
16   LEUARGARGASPASNGLU

Samples:

sample_1: entity_1, [U-13C; U-15N], 500 uM

sample_conditions_1: ionic strength: 0 mM; pH: 6.8; pressure: 1 atm; temperature: 303 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-15N HSQCsample_1isotropicsample_conditions_1
3D 1H-15N NOESYsample_1isotropicsample_conditions_1
3D 1H-13C NOESY aliphaticsample_1isotropicsample_conditions_1
3D 1H-13C NOESY aromaticsample_1isotropicsample_conditions_1

Software:

CYANA v2.1, Guntert, Mumenthaler and Wuthrich - refinement, structure calculation

CARA v1.9, Keller and Wuthrich - chemical shift assignment, peak picking

TOPSPIN v3.5, Bruker Biospin - collection

CNS v1.3, Brunger, Adams, Clore, Gros, Nilges and Read - geometry optimization, refinement

NMR spectrometers:

  • Bruker AvanceII 600 MHz
  • Bruker AvanceIII 800 MHz

Download simulated HSQC data in one of the following formats:
CSV: Backbone or all simulated shifts
SPARKY: Backbone or all simulated shifts