BMRB Entry 17360
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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/BMR17360
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Title: Solution structure of Ca2+/calmodulin complexed with a peptide representing the calmodulin-binding domain of calmodulin kinase I PubMed: 21360154
Deposition date: 2010-12-13 Original release date: 2011-03-07
Authors: Gifford, Jessica; Ishida, Hiroaki; Vogel, Hans
Citation: Gifford, Jessica; Ishida, Hiroaki; Vogel, Hans. "Fast methionine-based solution structure determination of calcium-calmodulin complexes." J. Biomol. NMR 50, 71-81 (2011).
Assembly members:
entity_1, polymer, 148 residues, 16721.465 Da.
entity_2, polymer, 22 residues, 2606.146 Da.
CA, non-polymer, 40.078 Da.
Natural source: Common Name: E. coli Taxonomy ID: 562 Superkingdom: Bacteria Kingdom: not available Genus/species: Escherichia coli
Experimental source: Production method: recombinant technology Host organism: Escherichia coli
Entity Sequences (FASTA):
entity_1: ADQLTEEQIAEFKEAFSLFD
KDGDGTITTKELGTVMRSLG
QNPTEAELQDMINEVDADGN
GTIDFPEFLTMMARKMKDTD
SEEEIREAFRVFDKDGNGYI
SAAELRHVMTNLGEKLTDEE
VDEMIREADIDGDGQVNYEE
FVQMMTAK
entity_2: AKSKWKQAFNATAVVRHMRK
LQ
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 9 |
| 1H chemical shifts | 185 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | entity_1 | 1 |
| 2 | entity_2 | 2 |
| 3 | CALCIUM ION_1 | 3 |
| 4 | CALCIUM ION_2 | 3 |
| 5 | CALCIUM ION_3 | 3 |
| 6 | CALCIUM ION_4 | 3 |
Entities:
Entity 1, entity_1 148 residues - 16721.465 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 | 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 | 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, entity_2 22 residues - 2606.146 Da.
N-terminal acetylation C-terminal amidation
| 1 | ALA | LYS | SER | LYS | TRP | LYS | GLN | ALA | PHE | ASN | ||||
| 2 | ALA | THR | ALA | VAL | VAL | ARG | HIS | MET | ARG | LYS | ||||
| 3 | LEU | GLN |
Entity 3, CALCIUM ION_1 - Ca - 40.078 Da.
| 1 | CA |
Samples:
sample_1: entity_1, [U-13C; U-15N], 0.95 mM; entity_2 1.05 mM; CALCIUM ION 4 mM; DSS 0.5 mM; potassium chloride 100 mM; Bis-Tris 20 mM; sodium azide 0.03%
sample_2: entity_1, [U-2H; U-15N], 0.66 mM; entity_2 0.40 mM; Bis-Tris 20 mM; potassium chloride 100 mM; CALCIUM ION 4 mM; sodium azide 0.03%; DSS 0.5 mM
sample_3: entity_1, [1H/13C-methyl Met; U-2H; U-15N], 0.64 mM; entity_2 0.83 mM; Bis-Tris 20 mM; potassium chloride 100 mM; CALCIUM ION 4 mM; sodium azide 0.03%; DSS 0.5 mM
sample_4: entity_1, [U-13C; U-15N], 0.95 mM; entity_2 1.05 mM; Bis-Tris 20 mM; potassium chloride 300 mM; CALCIUM ION 4 mM; sodium azide 0.03%; DSS 0.5 mM
sample_5: entity_1, [U-13C; U-15N], 0.95 mM; entity_2 1.05 mM; Bis-Tris 20 mM; potassium chloride 300 mM; CALCIUM ION 4 mM; sodium azide 0.03%; DSS 0.5 mM; Pf1 phage 16 w/v
sample_conditions_1: ionic strength: 0.1 M; pH: 6.8; pressure: 1 atm; temperature: 303 K
sample_conditions_2: ionic strength: 0.3 M; pH: 6.8; 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_3 | isotropic | sample_conditions_1 |
| 2D 1H-1H COSY | sample_2 | isotropic | sample_conditions_1 |
| 3D CBCA(CO)NH | sample_1 | isotropic | sample_conditions_1 |
| 3D C(CO)NH | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCO | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCACB | sample_1 | isotropic | sample_conditions_1 |
| 3D HBHA(CO)NH | sample_1 | isotropic | sample_conditions_1 |
| 3D H(CCO)NH | sample_1 | isotropic | sample_conditions_1 |
| 3D 1H-13C NOESY | sample_3 | isotropic | sample_conditions_1 |
| 3D HN(CA)CO | sample_1 | isotropic | sample_conditions_1 |
| 2D HMBC | sample_1 | isotropic | sample_conditions_1 |
| 3D LRCH | sample_1 | isotropic | sample_conditions_1 |
| F2-filtered 2D 1H-1H NOESY | sample_2 | isotropic | sample_conditions_1 |
| 2D 1H-15N IPAP HSQC | sample_4 | isotropic | sample_conditions_2 |
| 2D 1H-15N IPAP HSQC | sample_5 | anisotropic | sample_conditions_2 |
Software:
NMRPipe, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing
NMRView, Johnson, One Moon Scientific - chemical shift assignment, peak picking
CYANA, Guntert, Mumenthaler and Wuthrich - chemical shift assignment, refinement, structure solution
X-PLOR NIH, Schwieters, Kuszewski, Tjandra and Clore - refinement, structure solution
ProcheckNMR, Laskowski and MacArthur - data analysis
TALOS, Cornilescu, Delaglio and Bax - data analysis
Molmol, Koradi, Billeter and Wuthrich - data analysis
xwinnmr, Bruker Biospin - collection
NMR spectrometers:
- Bruker Avance 500 MHz
Related Database Links:
| BMRB | 15184 15185 15186 15187 15188 15191 15470 15624 15650 15852 1634 16418 16465 1648 16764 17264 17771 17807 18027 18028 18556 19036 19238 19586 19604 25253 25257 26503 26626 26627 4056 4270 4284 4310 5286 5287 6798 7018 |
| PDB | |
| DBJ | BAA08302 BAA11896 BAA19786 BAA19787 BAA19788 BAE22345 BAE41623 BAG37428 BAG70091 BAG70221 |
| EMBL | CAA10601 CAA32050 CAA32062 CAA32119 CAA32120 |
| GB | AAA35635 AAA35641 AAA37365 AAA40862 AAA40863 AAA66944 AAA99458 AAH14825 AAH71177 AAI06755 |
| PIR | JC1305 MCON |
| PRF | 0409298A 0608335A 2024225A |
| REF | NP_001008160 NP_001009759 NP_001027633 NP_001039714 NP_001040234 NP_001070336 NP_001177124 NP_001244800 NP_003647 NP_598687 |
| SP | O02367 O16305 O96081 P02594 P05932 Q14012 Q63450 Q91YS8 |
| TPG | DAA13808 DAA18029 DAA19590 DAA24777 DAA24988 DAA17160 |