BMRB Entry 36024
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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/BMR36024
MolProbity Validation Chart
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NMR-STAR v3 text file.
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Citation: Qiu, Y.; Taichi, M.; Wei, N.; Yang, H.; Luo, K.; Tam, J.. "An Orally Active Bradykinin B1 Receptor Antagonist Engineered as a Bifunctional Chimera of Sunflower Trypsin Inhibitor." J. Med. Chem. 60, 504-510 (2017).
PubMed: 27977181
Assembly members:
Bradykinin-trypsin inhibitor secondary loop chimera, polymer, 18 residues, 1944.387 Da.
Natural source: Common Name: Helianthus annuus Taxonomy ID: 4232 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Helianthus annuus
Experimental source: Production method: chemical synthesis
Entity Sequences (FASTA):
Bradykinin-trypsin inhibitor secondary loop chimera: CKRPPGFSPLCTKSIPPI
- assigned_chemical_shifts
| Data type | Count |
| 1H chemical shifts | 115 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | entity_1 | 1 |
Entities:
Entity 1, entity_1 18 residues - 1944.387 Da.
| 1 | CYS | LYS | ARG | PRO | PRO | GLY | PHE | SER | PRO | LEU | ||||
| 2 | CYS | THR | LYS | SER | ILE | PRO | PRO | ILE |
Samples:
sample_1: TIBA 1.3 mM; TFA 0.01%; sodium chloride 1 mM; H2O 95%; D2O, [U-2H], 5%
sample_conditions_1: ionic strength: 1 mM; pH: 3.5; pressure: 1 atm; temperature: 298 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-1H NOESY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-1H TOCSY | sample_1 | isotropic | sample_conditions_1 |
Software:
CNS - refinement
NMRPipe, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing
SPARKY, Goddard - chemical shift assignment
NMR spectrometers:
- Bruker AvanceII 600 MHz