BMRB Entry 34166

Title:
Ligand-Based NMR Study of C-X-C Chemokine Receptor Type 4 (CXCR4)-Ligand Interactions in Living Cancer Cells
Deposition date:
2017-07-27
Original release date:
2018-06-01
Authors:
Brancaccio, D.; Carotenuto, A.
Citation:

Citation: Brancaccio, D.; Diana, D.; Di Maro, S.; Di Leva, F.; Tomassi, S.; Fattorusso, R.; Russo, L.; Scala, S.; Trotta, A.; Portella, L.; Novellino, E.; Marinelli, L.; Carotenuto, A.. "Ligand-Based NMR Study of C-X-C Chemokine Receptor Type 4 (CXCR4)-Ligand Interactions on Living Cancer Cells."  J. Med. Chem. 61, 2910-2923 (2018).
PubMed: 29522685

Assembly members:

Assembly members:
entity_1, polymer, 7 residues, 909.089 Da.

Natural source:

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

Experimental source:

Experimental source:   Production method: chemical synthesis

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: XACRFFC

Data sets:
Data typeCount
1H chemical shifts44

Additional metadata:

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

Assembly:

Entity Assembly IDEntity NameEntity ID
1entity_11

Entities:

Entity 1, entity_1 7 residues - 909.089 Da.

1   9XQALACYSARGPHEPHECYS

Samples:

sample_1: peptide 2.0 mM; D2O, [U-99% 2H], 10%

sample_conditions_1: ionic strength: 0 mM; pH: 5.5; pressure: 1 atm; temperature: 298 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-1H NOESYsample_1anisotropicsample_conditions_1
2D 1H-1H TOCSYsample_1anisotropicsample_conditions_1
2D DQF-COSYsample_1anisotropicsample_conditions_1

Software:

VNMR, Varian - collection

XEASY, Bartels et al. - chemical shift assignment

DYANA, Guntert, Braun and Wuthrich - structure calculation

NMR spectrometers:

  • Varian INOVA 600 MHz