BMRB Entry 30458

Name: Direct Activation of the Executioner Domain of MLKL by a Select Repertoire of Inositol Phosphates
Published: 2019-05-07

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PDB ID: 6d74
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_anomalous, AVS_full, LACS
BMRB Entry DOI: doi:10.13018/BMR30458
MolProbity Validation Chart

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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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. 26, 863-877 (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:

assigned_chemical_shifts
- assigned_chemical_shifts_1

Data type	Count
13C chemical shifts	696
15N chemical shifts	174
1H chemical shifts	1156

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	entity_1	1

Entities:

Entity 1, entity_1 156 residues - 18261.078 Da.

1

MET

GLU

ASN

LEU

LYS

HIS

ILE

THR

LEU

2

GLY

GLN

VAL

ILE

HIS

LYS

ARG

CYS

GLU

3

MET

LYS

TYR

CYS

LYS

GLN

CYS

ARG

4

LEU

GLY

HIS

ARG

VAL

LEU

GLY

LEU

ILE

LYS

5

PRO

LEU

GLU

MET

LEU

GLN

ASP

GLN

GLY

LYS

6

ARG

SER

VAL

PRO

SER

GLU

LYS

LEU

THR

7

ALA

MET

ASN

ARG

PHE

LYS

ALA

LEU

GLU

8

GLU

ALA

ASN

GLY

GLU

ILE

GLU

LYS

PHE

SER

9

ASN

ARG

SER

ASN

ILE

CYS

ARG

PHE

LEU

THR

10

ALA

SER

GLN

ASP

LYS

ILE

LEU

PHE

LYS

ASP

11

VAL

ASN

ARG

LYS

LEU

SER

ASP

VAL

TRP

LYS

12

GLU

LEU

SER

LEU

GLN

VAL

GLU

GLN

13

ARG

MET

PRO

VAL

SER

PRO

ILE

SER

GLN

GLY

14

ALA

SER

TRP

ALA

GLN

GLU

ASP

GLN

ASP

15

ALA

ASP

GLU

ASP

ARG

ALA

PHE

GLN

MET

16

LEU

ARG

ASP

ASN

GLU

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:

Name	Sample	Sample state	Sample conditions
2D 1H-15N HSQC	sample_1	isotropic	sample_conditions_1
3D 1H-15N NOESY	sample_1	isotropic	sample_conditions_1
3D 1H-13C NOESY aliphatic	sample_1	isotropic	sample_conditions_1
3D 1H-13C NOESY aromatic	sample_1	isotropic	sample_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 HSQC peak lists in one of the following formats:
CSV: Backbone or all simulated shifts
SPARKY: Backbone or all simulated shifts