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 34165

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

Data sets:
Data typeCount
1H chemical shifts50

Additional metadata:

  • Assembly
  • Samples and Experiments
  • Software
  • Spectrometers
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Assembly:

Entity Assembly IDEntity NameEntity ID
1entity_11

Entities:

Entity 1, entity_1 8 residues - 999.237 Da.

1   ACEARGALADCYARGNALHISLE1

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:

NameSampleSample stateSample conditions
2D 1H-1H TOCSYsample_1isotropicsample_conditions_1
2D 1H-1H NOESYsample_1isotropicsample_conditions_1
2D DQF-COSYsample_1isotropicsample_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