BMRB Entry 25691
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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/BMR25691
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Title: The solution structure of the kallikrein inhibitor SPINK6 PubMed: 26828269
Deposition date: 2015-07-06 Original release date: 2016-03-14
Authors: Groetzinger, Joachim
Citation: Jung, Sascha; Fischer, Jan; Spudy, Bjorn; Kerkow, Tim; Sonnichsen, Frank; Xue, Li; Bonvin, Alexandre; Goettig, Peter; Magdolen, Viktor; Meyer-Hoffert, Ulf; Groetzinger, Joachim. "The solution structure of the kallikrein-related peptidases inhibitor SPINK6" Biochem. Biophys. Res. Commun. 471, 103-108 (2016).
Assembly members:
entity, polymer, 57 residues, 6077.895 Da.
Natural source: Common Name: human Taxonomy ID: 9606 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Homo sapiens
Experimental source: Production method: recombinant technology Host organism: Escherichia coli
Entity Sequences (FASTA):
entity: QGGQVDCGEFQDTKVYCTRE
SNPHCGSDGQTYGNKCAFCK
AIVKSGGKISLKHPGKC
- assigned_chemical_shifts
| Data type | Count |
| 15N chemical shifts | 55 |
| 1H chemical shifts | 263 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | entity | 1 |
Entities:
Entity 1, entity 57 residues - 6077.895 Da.
| 1 | GLN | GLY | GLY | GLN | VAL | ASP | CYS | GLY | GLU | PHE | ||||
| 2 | GLN | ASP | THR | LYS | VAL | TYR | CYS | THR | ARG | GLU | ||||
| 3 | SER | ASN | PRO | HIS | CYS | GLY | SER | ASP | GLY | GLN | ||||
| 4 | THR | TYR | GLY | ASN | LYS | CYS | ALA | PHE | CYS | LYS | ||||
| 5 | ALA | ILE | VAL | LYS | SER | GLY | GLY | LYS | ILE | SER | ||||
| 6 | LEU | LYS | HIS | PRO | GLY | LYS | CYS |
Samples:
sample_1: entity, [U-100% 13C; U-100% 15N], 0.5 mM; Phosphat 10 mM; NaCl 150 mM; H2O 93%; D2O 7%
sample_conditions_1: ionic strength: 0.15 M; pH: 7.4; pressure: 1 atm; temperature: 303 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-15N HSQC | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCA | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCO | sample_1 | isotropic | sample_conditions_1 |
| 3D H(CCO)NH | sample_1 | isotropic | sample_conditions_1 |
| 3D HN(CO)CA | sample_1 | isotropic | sample_conditions_1 |
| 3D HN(COCA)CB | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCACB | sample_1 | isotropic | sample_conditions_1 |
| 3D 1H-15N TOCSY | sample_1 | isotropic | sample_conditions_1 |
| 3D 1H-13C NOESY | sample_1 | isotropic | sample_conditions_1 |
| 3D 1H-15N NOESY | sample_1 | isotropic | sample_conditions_1 |
| 3D HCCH-TOCSY | sample_1 | isotropic | sample_conditions_1 |
Software:
CYANA, G??ntert P. - refinement
NMR spectrometers:
- Bruker AMX 600 MHz
Download simulated HSQC data in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts