BMRB Entry 18970
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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/BMR18970
MolProbity Validation Chart
NMR-STAR file interactive viewer.
NMR-STAR v3 text file.
XML gzip file.
RDF gzip file.
All files associated with the entry
Citation: Rothemund, Sven; Sonnichsen, Frank; Polte, Tobias. "Therapeutic potential of the peptide leucine arginine as a new nonplant bowman-birk-like serine protease inhibitor." J. Med. Chem. 56, 6732-6744 (2013).
PubMed: 23988198
Assembly members:
entity, polymer, 18 residues, 2141.617 Da.
Natural source: Common Name: Humans Taxonomy ID: 9606 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Homo sapiens
Experimental source: Production method: chemical synthesis
Entity Sequences (FASTA):
entity: LVRGCWTKSYPPKPCFVR
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 44 |
| 1H chemical shifts | 110 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | peptide | 1 |
Entities:
Entity 1, peptide 18 residues - 2141.617 Da.
| 1 | LEU | VAL | ARG | GLY | CYS | TRP | THR | LYS | SER | TYR | ||||
| 2 | PRO | PRO | LYS | PRO | CYS | PHE | VAL | ARG |
Samples:
sample_1: H2O 90%; D2O 10%; peptide 1 mM
sample_2: D2O 100%; peptide 1 mM
sample_conditions_1: ionic strength: 0 M; pH: 3.5; pressure: 1 atm; temperature: 298 K
sample_conditions_2: temperature: 293 K
sample_conditions_3: temperature: 310 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D DQF-COSY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-1H NOESY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-1H NOESY | sample_1 | isotropic | sample_conditions_2 |
| 2D 1H-1H NOESY | sample_1 | isotropic | sample_conditions_3 |
| 2D 1H-1H TOCSY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-1H TOCSY | sample_1 | isotropic | sample_conditions_2 |
| 2D 1H-1H TOCSY | sample_1 | isotropic | sample_conditions_3 |
| 2D DQF-COSY | sample_2 | isotropic | sample_conditions_1 |
| 2D 1H-1H NOESY | sample_2 | isotropic | sample_conditions_1 |
| 2D 1H-1H TOCSY | sample_2 | isotropic | sample_conditions_1 |
Software:
NMRView v8.0.3, Johnson, One Moon Scientific - chemical shift assignment, data analysis
NMRPipe, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing
CYANA v2.1, Guntert, Mumenthaler and Wuthrich - structure solution
CNS v1.3, Brunger, Adams, Clore, Gros, Nilges and Read - refinement
NMR spectrometers:
- Bruker Avance 600 MHz