BMRB Entry 34203
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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/BMR34203
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Title: NMR solution structure of non-bound [des-Arg10]-kallidin (DAKD) PubMed: 29334381
Deposition date: 2017-11-23 Original release date: 2018-01-03
Authors: Richter, C.; Jonker, H.; Schwalbe, H.; Joedicke, L.; Mao, J.; Kuenze, G.; Reinhart, C.; Kalavacherla, T.; Meiler, J.; Preu, J.; 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, 1034.210 Da.
Natural source: Common Name: not available Taxonomy ID: not available Superkingdom: not available Kingdom: not available Genus/species: not available not available
Experimental source: Production method: chemical synthesis
Entity Sequences (FASTA):
entity_1: KRPPGFSPF
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 44 |
| 15N chemical shifts | 6 |
| 1H chemical shifts | 61 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | entity_1 | 1 |
Entities:
Entity 1, entity_1 9 residues - 1034.210 Da.
| 1 | LYS | ARG | PRO | PRO | GLY | PHE | SER | PRO | PHE |
Samples:
sample_1: DAKD 3 mM; MES 50 mM; sodium chloride 100 mM
sample_conditions_1: ionic strength: 111 mM; pH: 5.6; pressure: 1 atm; temperature: 295 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-1H ROESY | sample_1 | not available | sample_conditions_1 |
| 2D 1H-1H TOCSY | sample_1 | not available | sample_conditions_1 |
| 2D 1H-13C HSQC (edited) | sample_1 | not available | sample_conditions_1 |
| 2D 1H-13C HMBC | sample_1 | not available | sample_conditions_1 |
| 2D 1H-15N HMQC (sofast) | sample_1 | not available | sample_conditions_1 |
Software:
SPARKY v3.114, Goddard and Kneller - chemical shift assignment, peak picking
CNS v1.1, Brunger, Adams, Clore, Gros, Nilges and Read - structure calculation
ARIA v1.2 HJ webportal version, Linge, O'Donoghue and Nilges - refinement
TALOS vN, Shen and Bax - data analysis
TOPSPIN v3.5, Bruker Biospin - collection, processing
NMR spectrometers:
- Bruker Avance III HD 600 MHz
Download simulated HSQC data in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts