BMRB Entry 27266

Chem Shift validation: AVS_full, LACS
BMRB Entry DOI: doi:10.13018/BMR27266

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Title:
Backbone 1H, 13C, and 15N Chemical Shift Assignments for TNF alpha
Deposition date:
2017-09-28
Original release date:
2017-12-14
Authors:
Hofmann, Daniela; Salmon, Loic; Wider, Gerhard
Citation:

Citation: Hofmann, Daniela; Salmon, Loic; Wider, Gerhard. "The activity of tumor necrosis factor alpha is modulated by dynamic conformational rearrangements"  J. Am. Chem. Soc. 140, 167-175 (2018).
PubMed: 29192773

Assembly members:

Assembly members:
TNF_alpha_homotrimer, polymer, 161 residues, Formula weight is not available

Natural source:

Natural source:   Common Name: Human   Taxonomy ID: 9606   Superkingdom: Eukaryota   Kingdom: Metazoa   Genus/species: Homo sapiens

Experimental source:

Experimental source:   Production method: recombinant technology   Host organism: Escherichia coli   Vector: pET-23a

Entity Sequences (FASTA):

Entity Sequences (FASTA):
TNF_alpha_homotrimer: MGSHHHHHHRTPSDKPVAHV VANPQAEGQLQWLNRRANAL LANGVELRDNQLVVPSEGLY LIYSQVLFKGQGCPSTHVLL THTISRIAVSYQTKVNLLSA IKSPCQRETPEGAEAKPWYE PIYLGGVFQLEKGDRLSAEI NRPDYLDFAESGQVYFGIIA L

Data sets:
Data typeCount
13C chemical shifts348
15N chemical shifts123
1H chemical shifts123

Additional metadata:

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

Assembly:

Entity Assembly IDEntity NameEntity ID
1TNF alpha homotrimer, subunit 11
2TNF alpha homotrimer, subunit 21
3TNF alpha homotrimer, subunit 31

Entities:

Entity 1, TNF alpha homotrimer, subunit 1 161 residues - Formula weight is not available

N - terminal His (6x) tag

1   METGLYSERHISHISHISHISHISHISARG
2   THRPROSERASPLYSPROVALALAHISVAL
3   VALALAASNPROGLNALAGLUGLYGLNLEU
4   GLNTRPLEUASNARGARGALAASNALALEU
5   LEUALAASNGLYVALGLULEUARGASPASN
6   GLNLEUVALVALPROSERGLUGLYLEUTYR
7   LEUILETYRSERGLNVALLEUPHELYSGLY
8   GLNGLYCYSPROSERTHRHISVALLEULEU
9   THRHISTHRILESERARGILEALAVALSER
10   TYRGLNTHRLYSVALASNLEULEUSERALA
11   ILELYSSERPROCYSGLNARGGLUTHRPRO
12   GLUGLYALAGLUALALYSPROTRPTYRGLU
13   PROILETYRLEUGLYGLYVALPHEGLNLEU
14   GLULYSGLYASPARGLEUSERALAGLUILE
15   ASNARGPROASPTYRLEUASPPHEALAGLU
16   SERGLYGLNVALTYRPHEGLYILEILEALA
17   LEU

Samples:

sample_1: TNF alpha homotrimer, [U-13C; U-15N; U-2H], 1 ± 0.05 mM; PBS buffer 100 mM; NaCl 137 mM; KCl 2.7 mM; Na2HPO4 10 mM; KH2PO4 1.8 mM

sample_2-7: TNF alpha homotrimer, [U-13C; U-15N], 0.75 ± 0.05 mM; PBS buffer 100 mM; NaCl 137 mM; KCl 2.7 mM; Na2HPO4 10 mM; KH2PO4 1.8 mM

sample_8-11: TNF alpha homotrimer, [U-13C; U-15N], 0.75 ± 0.05 mM; PBS buffer 100 mM; NaCl 137 mM; KCl 2.7 mM; Na2HPO4 10 mM; KH2PO4 1.8 mM

sample_conditions_1: ionic strength: 100 mM; pH: 7.4; pressure: 1 atm; temperature: 310 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-15N HSQCsample_1isotropicsample_conditions_1
2D 1H-13C HSQC aliphaticsample_1isotropicsample_conditions_1
2D 1H-13C HSQC aromaticsample_1isotropicsample_conditions_1
2D TROSY 1H-15N HSQCsample_1isotropicsample_conditions_1
3D TROSY HNCOsample_1isotropicsample_conditions_1
3D TROSY HN(CA)COsample_1isotropicsample_conditions_1
3D TROSY HNCACBsample_1isotropicsample_conditions_1
3D TROSY HN(CO)CACBsample_1isotropicsample_conditions_1
3D 1H-15N NOESYsample_1isotropicsample_conditions_1
2D 1H-15N HSQC / TROSY versionsample_8-11isotropicsample_conditions_1
3D HNCO (planes only)sample_8-11isotropicsample_conditions_1
2D 1H-15N HSQC / TROSY versionsample_2-7isotropicsample_conditions_1
3D TROSY HN(CO)CAsample_1isotropicsample_conditions_1

Software:

CARA v1.8.4, Keller and Wuthrich - chemical shift assignment, peak picking

TOPSPIN, Bruker Biospin - collection, processing

NMR spectrometers:

  • Bruker AVIII HD 600 MHz
  • Bruker AVIII 700 MHz
  • Bruker AVIII HD 900 MHz
  • Bruker AVIII 500 MHz
  • Bruker AVIII 750 MHz

Related Database Links:

PDB

Download HSQC peak lists in one of the following formats:
CSV: Backbone or all simulated peaks
SPARKY: Backbone or all simulated peaks