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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/BMR34166
MolProbity Validation Chart
NMR-STAR file interactive viewer.
NMR-STAR v3 text file.
XML gzip file.
RDF gzip file.
All files associated with the entry
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:
entity_1, polymer, 7 residues, 909.089 Da.
Natural source: Common Name: Human Taxonomy ID: 9606 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Homo sapiens
Experimental source: Production method: chemical synthesis
Entity Sequences (FASTA):
entity_1: XACRFFC
Data type | Count |
1H chemical shifts | 44 |
Entity Assembly ID | Entity Name | Entity ID |
---|---|---|
1 | entity_1 | 1 |
Entity 1, entity_1 7 residues - 909.089 Da.
1 | 9XQ | ALA | CYS | ARG | PHE | PHE | CYS |
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
Name | Sample | Sample state | Sample conditions |
---|---|---|---|
2D 1H-1H NOESY | sample_1 | anisotropic | sample_conditions_1 |
2D 1H-1H TOCSY | sample_1 | anisotropic | sample_conditions_1 |
2D DQF-COSY | sample_1 | anisotropic | sample_conditions_1 |
VNMR, Varian - collection
XEASY, Bartels et al. - chemical shift assignment
DYANA, Guntert, Braun and Wuthrich - structure calculation