BMRB Entry 19865
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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, SPARTA
BMRB Entry DOI: doi:10.13018/BMR19865
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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
- assigned_chemical_shifts
| Data type | Count |
| 1H chemical shifts | 130 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | MCCJ25(RGDF) | 1 |
Entities:
Entity 1, MCCJ25(RGDF) 21 residues - 2274.514 Da.
| 1 | GLY | GLY | ALA | GLY | HIS | VAL | PRO | GLU | TYR | PHE | ||||
| 2 | VAL | ARG | GLY | ASP | PHE | PRO | ILE | SER | PHE | TYR | ||||
| 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:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D DQF-COSY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-1H TOCSY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-1H NOESY | sample_1 | isotropic | sample_conditions_1 |
Software:
CYANA_2.1, GUNTERT, MUMENTHALER - refinement
NMR spectrometers:
- BRUKER AVANCE 600 MHz
Related Database Links:
| PDB |