BMRB Entry 6778
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR6778
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Title: NMR and molecular dynamics studies of the interaction of melatonin with calodulin PubMed: 15498938
Deposition date: 2005-08-16 Original release date: 2013-02-15
Authors: Turjanski, Adrian; Estrin, Dario; Rosenstein, Ruth; McCormick, John; Martin, Stephen; Pastore, Annalisa; Biekofsky, Rodolfo; Martorana, Vincenzo
Citation: Turjanski, Adrian; Estrin, Dario; Rosenstein, Ruth; McCormick, John; Martin, Stephen; Pastore, Annalisa; Biekofsky, Rodolfo; Martorana, Vincenzo. "NMR and molecular dynamics studies of the interaction of melatonin with calmodulin." Protein Sci. 13, 2925-2935 (2004).
Assembly members:
CaM, polymer, 148 residues, Formula weight is not available
entity_ML1, non-polymer, 232.278 Da.
Natural source: Common Name: fruit fly Taxonomy ID: 7227 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Drosophila melanogaster
Experimental source: Production method: recombinant technology
Entity Sequences (FASTA):
CaM: ADQLTEEQIAEFKEAFSLFD
KDGDGTITTKELGTVMRSLG
QNPTEAELQDMINEVDADGN
GTIDFPEFLTMMARKMKDTD
SEEEIREAFRVFDKDGNGFI
SAAELRHVMTNLGEKLTDEE
VDEMIREANIDGDGQVNYEE
FVTMMTSK
- assigned_chemical_shifts
| Data type | Count |
| 15N chemical shifts | 14 |
| 1H chemical shifts | 14 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | calmodulin unit A | 1 |
| 2 | calmodulin unit B | 1 |
| 3 | melatonin | 2 |
Entities:
Entity 1, calmodulin unit A 148 residues - Formula weight is not available
| 1 | ALA | ASP | GLN | LEU | THR | GLU | GLU | GLN | ILE | ALA | ||||
| 2 | GLU | PHE | LYS | GLU | ALA | PHE | SER | LEU | PHE | ASP | ||||
| 3 | LYS | ASP | GLY | ASP | GLY | THR | ILE | THR | THR | LYS | ||||
| 4 | GLU | LEU | GLY | THR | VAL | MET | ARG | SER | LEU | GLY | ||||
| 5 | GLN | ASN | PRO | THR | GLU | ALA | GLU | LEU | GLN | ASP | ||||
| 6 | MET | ILE | ASN | GLU | VAL | ASP | ALA | ASP | GLY | ASN | ||||
| 7 | GLY | THR | ILE | ASP | PHE | PRO | GLU | PHE | LEU | THR | ||||
| 8 | MET | MET | ALA | ARG | LYS | MET | LYS | ASP | THR | ASP | ||||
| 9 | SER | GLU | GLU | GLU | ILE | ARG | GLU | ALA | PHE | ARG | ||||
| 10 | VAL | PHE | ASP | LYS | ASP | GLY | ASN | GLY | PHE | ILE | ||||
| 11 | SER | ALA | ALA | GLU | LEU | ARG | HIS | VAL | MET | THR | ||||
| 12 | ASN | LEU | GLY | GLU | LYS | LEU | THR | ASP | GLU | GLU | ||||
| 13 | VAL | ASP | GLU | MET | ILE | ARG | GLU | ALA | ASN | ILE | ||||
| 14 | ASP | GLY | ASP | GLY | GLN | VAL | ASN | TYR | GLU | GLU | ||||
| 15 | PHE | VAL | THR | MET | MET | THR | SER | LYS |
Entity 2, melatonin - C13 H16 N2 O2 - 232.278 Da.
| 1 | ML1 |
Samples:
sample_1: calmodulin, [15N], 1.08 mM; KCl 0.1 M
conditions_1: pH: 6.8; temperature: 308 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| unknown | sample_1 | isotropic | conditions_1 |
Software:
NMRPipe - specta processing
XEASY - specta analysis
NMR spectrometers:
- Unity Plus 600 Varian 600 MHz
- Unity Plus 500 Varian 500 MHz
Download HSQC peak lists in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts