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 19865

Title: LASSO PEPTIDE BASED INTEGRIN INHIBITOR: MICROCIN J25 VARIANT WITH RGDF SUBSTITUTION OF GLY12-ILE13-GLY14-THR15   PubMed: 24949551

Deposition date: 2014-03-18 Original release date: 2014-06-30

Authors: Hegemann, J.; Zimmermann, M.; Knappe, T.; Xie, X.; Marahiel, M.

Citation: Hegemann, Julian; De Simone, Mariarosaria; Zimmermann, Marcel; Knappe, Thomas; Xie, Xiulan; Di Leva, Francesco Saverio; Marinelli, Luciana; Novellino, Ettore; Zahler, Stefan; Kessler, Horst; Marahiel, Mohamed. "Rational improvement of the affinity and selectivity of integrin binding of grafted lasso peptides."  J. Med. Chem. 57, 5829-5834 (2014).

Assembly members:
MCCJ25(RGDF), polymer, 21 residues, 2274.514 Da.

Natural source:   Common Name: E. coli   Taxonomy ID: 562   Superkingdom: Bacteria   Kingdom: not available   Genus/species: Escherichia coli

Experimental source:   Production method: chemical synthesis

Entity Sequences (FASTA):
MCCJ25(RGDF): GGAGHVPEYFVRGDFPISFY G

Data sets:
Data typeCount
1H chemical shifts130

Additional metadata:

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

Entity Assembly IDEntity NameEntity ID
1MCCJ25(RGDF)1

Entities:

Entity 1, MCCJ25(RGDF) 21 residues - 2274.514 Da.

1   GLYGLYALAGLYHISVALPROGLUTYRPHE
2   VALARGGLYASPPHEPROILESERPHETYR
3   GLY

Samples:

sample_1: MCCJ25(RGDF) 12.6 mM; methanol 100%

sample_conditions_1: pH: 7.0; pressure: 1.0 atm; temperature: 298 K

Experiments:

NameSampleSample stateSample conditions
2D DQF-COSYsample_1isotropicsample_conditions_1
2D 1H-1H TOCSYsample_1isotropicsample_conditions_1
2D 1H-1H NOESYsample_1isotropicsample_conditions_1

Software:

CYANA_2.1, GUNTERT, MUMENTHALER - refinement

NMR spectrometers:

  • BRUKER AVANCE 600 MHz

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