BMRB Entry 21000
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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR21000
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Title: Lasso peptide based integrin inhibitor: Microcin J25 variant with RGD substitution of Gly12-Ile13-Gly14 PubMed: 21812076
Deposition date: 2010-10-26 Original release date: 2012-02-07
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
- assigned_chemical_shifts
- conformer_family_coord_set
- coupling_constants
- spectral_peak_list
| Data type | Count |
| 1H chemical shifts | 112 |
| coupling constants | 18 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | MccJ25 RGD | 1 |
Entities:
Entity 1, MccJ25 RGD 21 residues - 2208.39 Da.
| 1 | GLY | GLY | ALA | GLY | HIS | VAL | PRO | GLU | TYR | PHE | ||||
| 2 | VAL | ARG | GLY | ASP | THR | PRO | ILE | SER | PHE | TYR | ||||
| 3 | GLY |
Samples:
sample_1: MccJ25 RGD 11.6 mM; CD3OH 280 uL
sample_conditions_1: 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 v2.1, Guntert, Mumenthaler and Wuthrich - structure solution
NMR spectrometers:
- Bruker Avance 600 MHz
Related Database Links:
| PDB |