BMRB Entry 34209
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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/BMR34209
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Title: Backbone structure of Des-Arg10-Kallidin (DAKD) peptide bound to human Bradykinin 1 Receptor (B1R) determined by DNP-enhanced MAS SSNMR PubMed: 29334381
Deposition date: 2017-11-29 Original release date: 2018-01-05
Authors: Mao, J.; Kuenze, G.; Joedicke, L.; Meiler, 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: Human Taxonomy ID: 9606 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Homo sapiens
Experimental source: Production method: chemical synthesis
Entity Sequences (FASTA):
entity_1: KRPPGFSPF
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 25 |
| 15N chemical shifts | 8 |
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_4: Des-Arg10-Kallidin (DAKD), [U-13C; U-15N] P4, 312.5 ± 27.5 uM; human B1R 312.5 ± 27.5 uM; AMUPOL 10 ± 0.3 mM; HEPES 50 mM; NaCl 150 mM; DDM 4 % w/v; CHS 0.4 % w/v
sample_5: Des-Arg10-Kallidin (DAKD), [U-13C; U-15N] G5F6, 312.5 ± 27.5 uM; human B1R 312.5 ± 27.5 uM; AMUPOL 10 ± 0.3 mM; HEPES 50 mM; NaCl 150 mM; DDM 4 % w/v; CHS 0.4 % w/v
sample_6: Des-Arg10-Kallidin (DAKD), [U-13C; U-15N] S7P9, 312.5 ± 27.5 uM; human B1R 312.5 ± 27.5 uM; AMUPOL 10 ± 0.3 mM; HEPES 50 mM; NaCl 150 mM; DDM 4 % w/v; CHS 0.4 % w/v
sample_1: Des-Arg10-Kallidin (DAKD), [U-13C; U-15N] K1, 312.5 ± 27.5 uM; human B1R 312.5 ± 27.5 uM; AMUPOL 10 ± 0.3 mM; HEPES 50 mM; NaCl 150 mM; DDM 4 % w/v; CHS 0.4 % w/v
sample_2: Des-Arg10-Kallidin (DAKD), [U-13C; U-15N] R2S7, 312.5 ± 27.5 uM; human B1R 312.5 ± 27.5 uM; AMUPOL 10 ± 0.3 mM; HEPES 50 mM; NaCl 150 mM; DDM 4 % w/v; CHS 0.4 % w/v
sample_3: Des-Arg10-Kallidin (DAKD), [U-13C; U-15N] P3, 312.5 ± 27.5 uM; human B1R 312.5 ± 27.5 uM; AMUPOL 10 ± 0.3 mM; HEPES 50 mM; NaCl 150 mM; DDM 4 % w/v; CHS 0.4 % w/v
sample_conditions_1: ionic strength: 175 mM; pH: 7.6; pressure: 1 atm; temperature: 110 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 13C-13C DQ-SQ | sample_1 | isotropic | sample_conditions_1 |
| 2D 15N-13C TEDOR | sample_1 | isotropic | sample_conditions_1 |
| 2D 13C-13C DQ-SQ | sample_2 | isotropic | sample_conditions_1 |
| 2D 15N-13C TEDOR | sample_2 | isotropic | sample_conditions_1 |
| 2D 13C-13C DQ-SQ | sample_3 | isotropic | sample_conditions_1 |
| 2D 13C-13C DQ-SQ | sample_5 | isotropic | sample_conditions_1 |
| 2D 15N-13C TEDOR | sample_4 | isotropic | sample_conditions_1 |
| 2D 13C-13C DQ-SQ | sample_4 | isotropic | sample_conditions_1 |
| 2D 15N-13C TEDOR | sample_3 | isotropic | sample_conditions_1 |
| 2D 15N-13C TEDOR | sample_5 | isotropic | sample_conditions_1 |
| 2D 13C-13C DQ-SQ | sample_6 | isotropic | sample_conditions_1 |
| 1D REDOR/DQF double-filter 13C | sample_6 | isotropic | sample_conditions_1 |
| 2D 13C-13C DQ-SQ | sample_6 | isotropic | sample_conditions_1 |
Software:
CYANA v2.1, Guntert, Mumenthaler and Wuthrich - structure calculation
TOPSPIN, Bruker Biospin - chemical shift assignment, collection, data analysis, processing
CYANA, Guntert, Mumenthaler and Wuthrich - refinement
TALOS-N, Shen, Bax - refinement
PREDITOR, Berjanskii, Neal, Wishart - refinement
flexible-meccano, Ozone, Bauer, Salmon, Huang, Jensen, Segard, Bernado, Charavay, Blackledge - refinement
SHIFTX v1.1, Neal, Nip, Zhang, Wishart - refinement
CIRCOS v0.69.3, Krzywinski, Schein, Birol, Connors, Gascoyne, Horsman, Jones, A Marra - refinement
TALOS+, Shen, Delaglio, Cornilescu, Bax - data analysis
NMR spectrometers:
- Bruker AvanceII 400.197 MHz