BMRB Entry 34207
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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/BMR34207
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Title: Backbone structure of free bradykinin (BK) in DDM/CHS detergent micelle determined by MAS SSNMR PubMed: 29334381
Deposition date: 2017-11-29 Original release date: 2018-01-05
Authors: Mao, J.; Lopez, J.; Shukla, A.; Kuenze, G.; Meiler, J.; Schwalbe, H.; Michel, H.; Glaubitz, C.
Citation: Joedicke, Lisa; Mao, Jiafei; Kuenze, Georg; Reinhart, Christoph; Kalavacherla, Tejaswi; Jonker, Hendrik; Richter, Christian; Schwalbe, Harald; Meiler, Jens; Preu, Julia; Michel, Hartmut; Glaubitz, Clemens. "The molecular basis of subtype selectivity of human kinin G-protein-coupled receptors." Nat. Chem. Biol. 14, 284-290 (2018).
Assembly members:
entity_1, polymer, 9 residues, 1062.224 Da.
Natural source: Common Name: Human Taxonomy ID: 9606 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Homo sapiens
Experimental source: Production method: chemical synthesis
Entity Sequences (FASTA):
entity_1: RPPGFSPFR
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 22 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | entity_1 | 1 |
Entities:
Entity 1, entity_1 9 residues - 1062.224 Da.
| 1 | ARG | PRO | PRO | GLY | PHE | SER | PRO | PHE | ARG |
Samples:
sample_1: Bradykinin (BK), [U-13C; 15N]-F8R9, 0.36 ug/uL; HEPES 50 mM; NaCl 100 mM; EDTA 2 mM; DDM 4 % w/v
sample_2: Bradykinin (BK), [U-13C; 15N]-P2P3G4F5S6P7F8, 0.36 ug/uL; HEPES 50 mM; NaCl 100 mM; EDTA 2 mM; DDM 4 % w/v
sample_conditions_1: ionic strength: 125 mM; pH: 7.4; pressure: 1 atm; temperature: 200 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 13C-13C DQ-SQ | sample_1 | isotropic | sample_conditions_1 |
| 2D 13C-13C DQ-SQ | sample_2 | isotropic | sample_conditions_1 |
Software:
CYANA v2.1, Guntert, Mumenthaler and Wuthrich - structure calculation
TOPSPIN, Bruker Biospin - chemical shift assignment, collection, processing
TALOS+, Shen, Delaglio, Cornilescu, Bax - data analysis
NMR spectrometers:
- Bruker Avance 600 MHz