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 21000

Title: Lasso peptide based integrin inhibitor: Microcin J25 variant with RGD substitution of Gly12-Ile13-Gly14   PubMed: 21812076

Authors: Knappe, Thomas; Linne, Uwe; Xie, Xiulan; Marahiel, Mohamed

Citation: Knappe, Thomas; Manzenrieder, Florian; Mas-Moruno, Carlos; Linne, Uwe; Sasse, Florenz; Kessler, Horst; Xie, Xiulan; Marahie, Mohamed. "Introducing lasso peptides as molecular scaffolds for drug design: engineering of an integrin antagonist"  Angew Chem Int Ed Engl. 50, 8714-8717 (2011).

Assembly members:
MccJ25_RGD, polymer, 21 residues, 2208.39 Da.

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

Experimental source:   Production method: recombinant technology

Entity Sequences (FASTA):
MccJ25_RGD: GGAGHVPEYFVRGDTPISFY G

Data sets:
Data typeCount
1H chemical shifts112
coupling constants18

Additional metadata:

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

Entity Assembly IDEntity NameEntity ID
1MccJ25 RGD1

Entities:

Entity 1, MccJ25 RGD 21 residues - 2208.39 Da.

1   GLYGLYALAGLYHISVALPROGLUTYRPHE
2   VALARGGLYASPTHRPROILESERPHETYR
3   GLY

Samples:

sample_1: MccJ25 RGD 11.6 mM; CD3OH 280 uL

sample_conditions_1: 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 v2.1, Guntert, Mumenthaler and Wuthrich - structure solution

NMR spectrometers:

  • Bruker Avance 600 MHz

Related Database Links:

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