BMRB Entry 17440
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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/BMR17440
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Title: Structure of trans-Resveratrol in complex with the cardiac regulatory protein Troponin C PubMed: 21226534
Deposition date: 2011-02-02 Original release date: 2011-02-24
Authors: Sykes, Brian; Pineda-Sanabria, Sandra; Robertson, Ian
Citation: Pineda-Sanabria, Sandra; Robertson, Ian; Sykes, Brian. "Structure of trans-Resveratrol in Complex with the Cardiac Regulatory Protein Troponin C." Biochemistry 50, 1309-1320 (2011).
Assembly members:
CcTnC, polymer, 72 residues, 8369.260 Da.
STL, non-polymer, 228.243 Da.
CA, non-polymer, 40.078 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):
CcTnC: MGKSEEELSDLFRMFDKNAD
GYIDLDELKIMLQATGETIT
EDDIEELMKDGDKNNDGRID
YDEFLEFMKGVE
- assigned_chemical_shifts
| Data type | Count |
| 1H chemical shifts | 9 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | CcTnC | 1 |
| 2 | RESVERATROL | 2 |
| 3 | Calcium ion | 3 |
Entities:
Entity 1, CcTnC 72 residues - 8369.260 Da.
C- domain of human cardiac Troponin C, residues 90 to 161
| 1 | MET | GLY | LYS | SER | GLU | GLU | GLU | LEU | SER | ASP | ||||
| 2 | LEU | PHE | ARG | MET | PHE | ASP | LYS | ASN | ALA | ASP | ||||
| 3 | GLY | TYR | ILE | ASP | LEU | ASP | GLU | LEU | LYS | ILE | ||||
| 4 | MET | LEU | GLN | ALA | THR | GLY | GLU | THR | ILE | THR | ||||
| 5 | GLU | ASP | ASP | ILE | GLU | GLU | LEU | MET | LYS | ASP | ||||
| 6 | GLY | ASP | LYS | ASN | ASN | ASP | GLY | ARG | ILE | ASP | ||||
| 7 | TYR | ASP | GLU | PHE | LEU | GLU | PHE | MET | LYS | GLY | ||||
| 8 | VAL | GLU |
Entity 2, RESVERATROL - C14 H12 O3 - 228.243 Da.
| 1 | STL |
Entity 3, Calcium ion - Ca - 40.078 Da.
| 1 | CA |
Samples:
sample_1: CcTnC, [U-100% 13C; U-100% 15N], 0.5 mM; RESVERATROL 2.0 mM; CALCIUM ION 10.0 mM; TCEP6 – 8 mM; DSS, [U-99% 2H], 0.5 mM; potassium chloride 100 mM; imidazole 10 mM; H2O 100%
sample_2: CcTnC, [U-100% 13C; U-100% 15N], 0.5 mM; RESVERATROL 2.0 mM; CALCIUM ION 10.0 mM; TCEP6 – 8 mM; DSS, [U-99% 2H], 0.5 mM; potassium chloride 100 mM; imidazole 8 mM; imidazole, [U-2H], 2 mM; D2O 100%
sample_conditions_1: pH: 6.9; pressure: 1 atm; temperature: 303 K
sample_conditions_2: pH: 6.9; pressure: 1 atm; temperature: 298 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 1D 1H | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-15N HSQC | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-13C HSQC aliphatic | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-1H NOESY | sample_2 | isotropic | sample_conditions_1 |
| 2D 1H-1H ROESY | sample_2 | isotropic | sample_conditions_1 |
| 2D 13C-15N filtered NOESY | sample_1 | isotropic | sample_conditions_1 |
| 2D 13C edited/filtered NOESY-HSQC | sample_1 | isotropic | sample_conditions_1 |
| 3D 13C edited/filtered HMQC-NOESY | sample_1 | isotropic | sample_conditions_2 |
| 2D 1H-1H NOESY | sample_2 | isotropic | sample_conditions_1 |
Software:
VNMRJ, Varian - collection
NMRPipe, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing
NMRView, Johnson, One Moon Scientific - data analysis
X-PLOR NIH, Schwieters, Kuszewski, Tjandra and Clore - refinement, structure solution
NMR spectrometers:
- Varian INOVA 500 MHz
- Varian Unity 600 MHz
- Varian INOVA 800 MHz
Related Database Links:
| BMRB | 15385 15388 15400 15427 16752 17243 19816 19817 25120 |
| PDB | |
| DBJ | BAA02369 BAG36483 |
| EMBL | CAA30736 CAG46663 CAG46683 |
| GB | AAA36772 AAA37492 AAA37493 AAA48654 AAB91994 |
| PIR | TPHUCC |
| PRF | 1510257A 750650A |
| REF | NP_001029277 NP_001029523 NP_001123715 NP_001272501 NP_001291793 |
| SP | P02591 P09860 P19123 P63315 P63316 |
| TPG | DAA16908 |