BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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BMRB Entry 36172

Title: NMR structure of p75NTR transmembrane domain in complex with NSC49652

Deposition date: 2018-03-08 Original release date: 2019-03-11

Authors: Lin, Z.; Ibanez, C.

Citation: Lin, Z.; Ibanez, C.. "NMR structure of p75NTR transmembrane domain in complex with NSC49652"  . ., .-..

Assembly members:
Tumor necrosis factor receptor superfamily member 16, polymer, 34 residues, 3715.347 Da.
(2E)-1-(2-hydroxyphenyl)-3-(pyridin-3-yl)prop-2-en-1-one, non-polymer, 225.243 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):
Tumor necrosis factor receptor superfamily member 16: TRGTTDNLIPVYCSILAAVV VGLVAYIAFKRWNS

Data sets:
Data typeCount
13C chemical shifts117
15N chemical shifts35
1H chemical shifts242

Additional metadata:

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

Assembly:

Entity Assembly IDEntity NameEntity ID
1entity_1, 11
2entity_1, 21
3entity_9F62

Entities:

Entity 1, entity_1, 1 34 residues - 3715.347 Da.

1   THRARGGLYTHRTHRASPASNLEUILEPRO
2   VALTYRCYSSERILELEUALAALAVALVAL
3   VALGLYLEUVALALATYRILEALAPHELYS
4   ARGTRPASNSER

Entity 2, entity_9F6 - C14 H11 N O2 - 225.243 Da.

1   9F6

Samples:

sample_1: p75NTR TMD, [U-99% 13C; U-99% 15N], 0.8 mM; NSC49652 3.9 mM; DMSO, [U-99.9% 2H], 5%; DPC, [U-98% 2H], 200 mM; H2O 90%; D2O, [U-2H], 10%; phosphate buffer 5 mM

sample_conditions_1: ionic strength: 5 mM; pH: 6.0; pressure: 1 atm; temperature: 313 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
3D HNCAsample_1isotropicsample_conditions_1
3D HN(CO)CAsample_1isotropicsample_conditions_1
3D HCCH-TOCSYsample_1isotropicsample_conditions_1
2D TOCSYsample_1isotropicsample_conditions_1
3D NOESYsample_1isotropicsample_conditions_1
2D 1H-13C filtered NOESYsample_1isotropicsample_conditions_1

Software:

AMBER, Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman - refinement

CYANA, Guntert, Mumenthaler and Wuthrich - structure calculation

NMRPipe, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing

NMRView, Johnson, One Moon Scientific - chemical shift assignment, peak picking

NMR spectrometers:

  • Bruker Avance 800 MHz

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