BMRB Entry 36172
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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/BMR36172
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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
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 117 |
| 15N chemical shifts | 35 |
| 1H chemical shifts | 242 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | entity_1, 1 | 1 |
| 2 | entity_1, 2 | 1 |
| 3 | entity_9F6 | 2 |
Entities:
Entity 1, entity_1, 1 34 residues - 3715.347 Da.
| 1 | THR | ARG | GLY | THR | THR | ASP | ASN | LEU | ILE | PRO | ||||
| 2 | VAL | TYR | CYS | SER | ILE | LEU | ALA | ALA | VAL | VAL | ||||
| 3 | VAL | GLY | LEU | VAL | ALA | TYR | ILE | ALA | PHE | LYS | ||||
| 4 | ARG | TRP | ASN | SER |
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:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-15N HSQC | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-13C HSQC aliphatic | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-13C HSQC aromatic | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCA | sample_1 | isotropic | sample_conditions_1 |
| 3D HN(CO)CA | sample_1 | isotropic | sample_conditions_1 |
| 3D HCCH-TOCSY | sample_1 | isotropic | sample_conditions_1 |
| 2D TOCSY | sample_1 | isotropic | sample_conditions_1 |
| 3D NOESY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-13C filtered NOESY | sample_1 | isotropic | sample_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