BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB

BMRB Entry 34016

Title: NMR structure of peptide 2 targeting CXCR4   PubMed: 27571038

Deposition date: 2016-07-01 Original release date: 2016-09-02

Authors: Di Maro, S.; Trotta, A.; Brancaccio, D.; Di Leva, F.; La Pietra, V.; Ierano, C.; Napolitano, M.; Portella, L.; D'Alterio, C.; Siciliano, R.; Sementa, D.; Tomassi, S.; Carotenuto, A.; Novellino, E.; Scala, S.; Marinelli, L.

Citation: Di Maro, S.; Trotta, A.; Brancaccio, D.; Di Leva, F.; La Pietra, V.; Ierano, C.; Napolitano, M.; Portella, L.; D'Alterio, C.; Siciliano, R.; Sementa, D.; Tomassi, S.; Carotenuto, A.; Novellino, E.; Scala, S.; Marinelli, L.. "Exploring the N-terminal region of C-X-C motif chemokine 12 (CXCL12): Identification of plasma-stable cyclic peptides as novel, potent C-X-C chemokine receptor type 4 (CXCR4) antagonists."  J. Med. Chem. 59, 8369-8380 (2016).

Assembly members:
entity_1, polymer, 7 residues, 904.114 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: RACRFFC

Data sets:
Data typeCount
1H chemical shifts45

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 7 residues - 904.114 Da.

1   ARGALACYSARGPHEPHECYS

Samples:

sample_1: H2O, deuterad, 10%; Peptide 2 2 mM; SDS, deuterated, 200 mM

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

Experiments:

NameSampleSample stateSample conditions
1D 1Hsample_1anisotropicsample_conditions_1
2D 1H-1H NOESYsample_1anisotropicsample_conditions_1
2D 1H-1H TOCSYsample_1anisotropicsample_conditions_1
2D DQF-COSYsample_1anisotropicsample_conditions_1

Software:

DYANA, Guntert, Braun and Wuthrich - structure calculation

XEASY, Bartels et al. - chemical shift assignment

DISCOVER, Accelrys Software Inc. - refinement

NMR spectrometers:

  • Varian INOVA 700 MHz