BMRB Entry 30774
Chem Shift validation: AVS_anomalous, AVS_full
BMRB Entry DOI: doi:10.13018/BMR30774
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Title: NMR structure of the cNTnC-cTnI chimera bound to calcium desensitizer W7 PubMed: 32633482
Deposition date: 2020-07-19 Original release date: 2020-08-31
Authors: Cai, F.; Robertson, I.; Kampourakis, T.; Klein, B.; Sykes, B.
Citation: Cai, F.; Robertson, I.; Kampourakis, T.; Klein, B.; Sykes, B.. "The Role of Electrostatics in the Mechanism of Cardiac Thin Filament Based Sensitizers." Acs Chem. Biol. 15, 2289-2298 (2020).
Assembly members:
entity_1, polymer, 125 residues, 14186.127 Da.
entity_CA, non-polymer, 40.078 Da.
entity_V8Y, non-polymer, 369.863 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 BL21(DE3)
Entity Sequences (FASTA):
entity_1: MDDIYKAAVEQLTEEQKNEF
KAAFDIFVLGAEDGSISTKE
LGKVMRMLGQNPTPEELQEM
IDEVDEDGSGTVDFDEFLVM
MVRSMKDDSKGKFKRPTLRR
VRISADAMMQALLGARAKGH
HHHHH
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 505 |
| 15N chemical shifts | 114 |
| 1H chemical shifts | 799 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | unit_1 | 1 |
| 2 | unit_2 | 2 |
| 3 | unit_3 | 3 |
Entities:
Entity 1, unit_1 125 residues - 14186.127 Da.
| 1 | MET | ASP | ASP | ILE | TYR | LYS | ALA | ALA | VAL | GLU | ||||
| 2 | GLN | LEU | THR | GLU | GLU | GLN | LYS | ASN | GLU | PHE | ||||
| 3 | LYS | ALA | ALA | PHE | ASP | ILE | PHE | VAL | LEU | GLY | ||||
| 4 | ALA | GLU | ASP | GLY | SER | ILE | SER | THR | LYS | GLU | ||||
| 5 | LEU | GLY | LYS | VAL | MET | ARG | MET | LEU | GLY | GLN | ||||
| 6 | ASN | PRO | THR | PRO | GLU | GLU | LEU | GLN | GLU | MET | ||||
| 7 | ILE | ASP | GLU | VAL | ASP | GLU | ASP | GLY | SER | GLY | ||||
| 8 | THR | VAL | ASP | PHE | ASP | GLU | PHE | LEU | VAL | MET | ||||
| 9 | MET | VAL | ARG | SER | MET | LYS | ASP | ASP | SER | LYS | ||||
| 10 | GLY | LYS | PHE | LYS | ARG | PRO | THR | LEU | ARG | ARG | ||||
| 11 | VAL | ARG | ILE | SER | ALA | ASP | ALA | MET | MET | GLN | ||||
| 12 | ALA | LEU | LEU | GLY | ALA | ARG | ALA | LYS | GLY | HIS | ||||
| 13 | HIS | HIS | HIS | HIS | HIS |
Entity 2, unit_2 - Ca - 40.078 Da.
| 1 | CA |
Entity 3, unit_3 - C17 H20 Cl N O4 S - 369.863 Da.
| 1 | V8Y |
Samples:
sample_1: cChimera_protein, [U-15N], 0.5 mM; potassium chloride 100 mM; imidazole 10 mM; calcium chloride 10 mM; DSS, [U-99% 2H], 0.25 mM; A7 1.5 mM; DMSO, [U-99% 2H], 1%
sample_2: cChimera_protein, [U-15N], 0.5 mM; potassium chloride 100 mM; imidazole 10 mM; calcium chloride 10 mM; DSS, [U-99% 2H], 0.25 mM; A7 0.7 mM; DMSO, [U-99% 2H], 1 mM
sample_conditions_1: pH: 6.7; pressure: 1 atm; temperature: 303 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-15N HSQC | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-13C HSQC | sample_2 | isotropic | sample_conditions_1 |
| 3D 1H-13C NOESY | sample_2 | isotropic | sample_conditions_1 |
Software:
VnmrJ, Varian - refinement
NMRPipe, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing
NMRViewJ, Johnson, One Moon Scientific - chemical shift assignment, peak picking
ARIA, Linge, O'Donoghue and Nilges - data analysis
X-PLOR NIH, Schwieters, Kuszewski, Tjandra and Clore - refinement, structure calculation
NMR spectrometers:
- Varian INOVA 600 MHz
Download simulated HSQC data in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts