BMRB Entry 15852
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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, LACS, SPARTA
BMRB Entry DOI: doi:10.13018/BMR15852
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Title: Solution structure of CaM complexed to DAPk peptide PubMed: 19317469
Deposition date: 2008-07-02 Original release date: 2009-04-04
Authors: Bertini, Ivano; Luchinat, Claudio; Parigi, Giacomo; Yuan, Jing
Citation: Bertini, Ivano; Kursula, Petri; Luchinat, Claudio; Parigi, Giacomo; Vahokoski, Juha; Wilmanns, Matthias; Yuan, Jing. "Accurate Solution Structures of Proteins from X-ray Data and a Minimal Set of NMR Data: Calmodulin-Peptide Complexes As Examples" J. Am. Chem. Soc. 131, 5134-5144 (2009).
Assembly members:
calmodulin, polymer, 148 residues, 16650.387 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):
calmodulin: ADQLTEEQIAEFKEAFSLFD
KDGDGTITTKELGTVMRSLG
QNPTEAELQDMINEVDADGD
GTIDFPEFLTMMARKMKDTD
SEEEIREAFRVFDKDGNGYI
SAAELRHVMTNLGEKLTDEE
VDEMIREADIDGDGQVNYEE
FVQMMTAK
- assigned_chemical_shifts
- heteronucl_T1_relaxation
- heteronucl_T2_relaxation
| Data type | Count |
| 13C chemical shifts | 416 |
| 15N chemical shifts | 144 |
| 1H chemical shifts | 144 |
| T1 relaxation values | 136 |
| T2 relaxation values | 136 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | calmodulin | 1 |
| 2 | CALCIUM ION, 1 | 2 |
| 3 | CALCIUM ION, 2 | 2 |
| 4 | CALCIUM ION, 3 | 2 |
| 5 | CALCIUM ION, 4 | 2 |
Entities:
Entity 1, calmodulin 148 residues - 16650.387 Da.
| 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 | ASP | ||||
| 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 | TYR | 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 | ASP | ILE | ||||
| 14 | ASP | GLY | ASP | GLY | GLN | VAL | ASN | TYR | GLU | GLU | ||||
| 15 | PHE | VAL | GLN | MET | MET | THR | ALA | LYS |
Entity 2, CALCIUM ION, 1 - Ca - 40.078 Da.
| 1 | CA |
Samples:
sample_1: calmodulin, [U-100% 13C; U-100% 15N], 0.4 mM
sample_2: calmodulin, [U-100% 15N], 0.4 mM
sample_conditions_1: ionic strength: 0.15 M; pH: 7.5; pressure: 1 atm; temperature: 298 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-15N HSQC | sample_2 | isotropic | sample_conditions_1 |
| 3D HNCO | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCA | sample_1 | isotropic | sample_conditions_1 |
| 3D CBCA(CO)NH | sample_1 | isotropic | sample_conditions_1 |
| IPAP | sample_2 | isotropic | sample_conditions_1 |
| relaxation measurement | sample_2 | isotropic | sample_conditions_1 |
| 3D HNCACB | sample_1 | isotropic | sample_conditions_1 |
Software:
TOPSPIN, Bruker Biospin - chemical shift assignment, processing
CARA, Keller and Wuthrich - chemical shift assignment
X-PLOR NIH, Schwieters, Kuszewski, Tjandra and Clore - refinement, structure solution
SPARKY, Goddard - data analysis
NMR spectrometers:
- Bruker Avance 500 MHz
- Bruker Avance 700 MHz
Related Database Links:
| BMRB | 15184 15185 15186 15187 15188 15191 15470 15624 15650 16418 16465 16764 17264 17360 17771 17807 18027 18028 18556 19036 19238 19586 19604 25253 25257 26503 26626 26627 4056 4270 4284 4310 |
| PDB | |
| DBJ | BAA08302 BAA11896 BAA19786 BAA19787 BAA19788 |
| EMBL | CAA10601 CAA32050 CAA32062 CAA32119 CAA32120 |
| GB | AAA35635 AAA35641 AAA37365 AAA40862 AAA40863 |
| PIR | JC1305 MCON |
| PRF | 0608335A 0711223A |
| REF | NP_001008160 NP_001009759 NP_001039714 NP_001040234 NP_001080864 |
| SP | O16305 P02594 P02595 P11121 P21251 |
| TPG | DAA13808 DAA18029 DAA19590 DAA24777 DAA24988 |
Download simulated HSQC data in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts