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BMRB: 34016


34016
5LFF
NMR structure of peptide 2 targeting CXCR4
Authors
Di Maro, S., Trotta, A.M., Brancaccio, D., Di Leva, F.S., La Pietra, V., Ierano, C., Napolitano, M., Portella, L., D'Alterio, C., Siciliano, R.A., Sementa, D., Tomassi, S., Carotenuto, A., Novellino, E., Scala, S., Marinelli, L.
Assembly
ARG-ALA-CYS-ARG-PHE-PHE-CYS
Entity
1. ARG-ALA-CYS-ARG-PHE-PHE-CYS (polymer), 7 monomers, 902.0974 Da Detail

RACRFFC


Formula weight
902.0974 Da
Source organism
Homo sapiens
Exptl. method
solution NMR
Refine. method
simulated annealing
Data set
assigned_chemical_shifts, spectral_peak_list
Chem. Shift Complete
Sequence coverage: 100.0 %, Completeness: 91.5 %, Completeness (bb): 85.7 % Detail
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Polymer type: polypeptide(L)

Total1H
All91.5 % (43 of 47)91.5 % (43 of 47)
Backbone85.7 % (12 of 14)85.7 % (12 of 14)
Sidechain93.9 % (31 of 33)93.9 % (31 of 33)
Aromatic80.0 % (8 of 10)80.0 % (8 of 10)
Methyl100.0 % (1 of 1)100.0 % (1 of 1)

1. entity 1

RACRFFC

Show sample condition
Sample

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 5.5, Details 2 mM Peptide 2, 200 mM deuterated SDS, 10 % deuterad H2O, 90% H2O/10% D2O


#NameIsotope labelingTypeConcentration
1H2Odeuterad10 %
2Peptide 2natural abundance2 mM
3SDSdeuterated200 mM

Protein Blocks Logo
Calculated from 10 models in PDB: 5LFF, Strand ID: A Detail

Release date
2016-09-01
Citation
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
Di Maro, S., Trotta, A.M., Brancaccio, D., Di Leva, F.S., La Pietra, V., Ierano, C., Napolitano, M., Portella, L., D'Alterio, C., Siciliano, R.A., Sementa, D., Tomassi, S., Carotenuto, A., Novellino, E., Scala, S., Marinelli, L.
J. Med. Chem. (2016), 59, 8369-8380, PubMed 27571038 , DOI 10.1021/acs.jmedchem.6b00695 ,
Entries sharing articles BMRB: 1 entries Detail
  BMRB: 34017 released on 2016-09-01
    Title NMR structure of peptide 10 targeting CXCR4
Experiments performed 4 experiments Detail
NMR combined restraints 3 contents Detail
Keywords CXCL12, CXCR4, CXCR4 antagonists, Cytokine, cancer, chemokine, drug design, molecular invasion