BMRB Entry 34165
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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/BMR34165
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Title: Structure-Activity Relationships and Biological Characterization of a Novel, Potent and Serum Stable C-X-C chemokine receptor type 4 (CXCR4) Antagonist PubMed: 29125295
Deposition date: 2017-07-24 Original release date: 2017-11-17
Authors: Brancaccio, D.; Carotenuto, A.
Citation: Di Maro, S.; Di Leva, F.; Trotta, A.; Brancaccio, D.; Portella, L.; Aurilio, M.; Tomassi, S.; Messere, A.; Sementa, D.; Lastoria, S.; Carotenuto, A.; Novellino, E.; Scala, S.; Marinelli, L.. "Structure-Activity Relationships and Biological Characterization of a Novel, Potent and Serum Stable C-X-C chemokine receptor type 4 (CXCR4) Antagonist." J. Med. Chem. 60, 9641-9652 (2017).
Assembly members:
entity_1, polymer, 8 residues, 999.237 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: XRAXRXHX
- assigned_chemical_shifts
- spectral_peak_list
| Data type | Count |
| 1H chemical shifts | 50 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | entity_1 | 1 |
Entities:
Entity 1, entity_1 8 residues - 999.237 Da.
| 1 | ACE | ARG | ALA | DCY | ARG | NAL | HIS | LE1 |
Samples:
sample_1: Peptide 2 mM; SDS, [U-99% 2H], 200 mM
sample_conditions_1: ionic strength: 0 mM; pH: 5.5; pressure: 1 atm; temperature: 298 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-1H TOCSY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-1H NOESY | sample_1 | isotropic | sample_conditions_1 |
| 2D DQF-COSY | sample_1 | isotropic | sample_conditions_1 |
Software:
DYANA, Guntert, Braun and Wuthrich - structure calculation
NMRPipe, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing
VNMR, Varian - collection
XEASY, Bartels et al. - chemical shift assignment
NMR spectrometers:
- Varian INOVA 700 MHz