BMRB Entry 51530
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR51530
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Title: Relaxation parameters of calcium loaded human calmodulin in complex with the antagonist calmidazolium at pH 7.0 and 37degC (600 MHz) PubMed: 35945584
Deposition date: 2022-07-23 Original release date: 2022-07-28
Authors: Pitard, Irene; Ladant, Daniel; Chenal, Alexandre; Guijarro, J. Inaki
Citation: Leger, Corentin; Pitard, Irene; Sadi, Mirko; Carvalho, Nicolas; Brier, Sebastien; Mechaly, Ariel; Raoux-Barbot, Dorothee; Davi, Maryline; Hoos, Sylviane; Weber, Patrick; Vachette, Patrice; Durand, Dominique; Haouz, Ahmed; Guijarro, J. Inaki; Ladant, Daniel; Chenal, Alexandre. "Dynamics and structural changes of calmodulin upon interaction with the antagonist calmidazolium" BMC Biol. 20, 176-176 (2022).
Assembly members:
entity_1, polymer, 148 residues, 16706.48 Da.
entity_CA, non-polymer, 40.078 Da.
entity_3, non-polymer, Formula weight is not available
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 Vector: unknown
Entity Sequences (FASTA):
entity_1: ADQLTEEQIAEFKEAFSLFD
KDGDGTITTKELGTVMRSLG
QNPTEAELQDMINEVDADGN
GTIDFPEFLTMMARKMKDTD
SEEEIREAFRVFDKDGNGYI
SAAELRHVMTNLGEKLTDEE
VDEMIREADIDGDGQVNYEE
FVQMMTAK
- heteronucl_NOEs
- heteronucl_T1_relaxation
- heteronucl_T2_relaxation
| Data type | Count |
| T1 relaxation values | 110 |
| T2 relaxation values | 110 |
| heteronuclear NOE values | 114 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | holo-calmodulin | 1 |
| 2 | calcium, 1 | 2 |
| 3 | calcium, 2 | 2 |
| 4 | calcium, 3 | 2 |
| 5 | calcium, 4 | 2 |
| 6 | calmidazolium | 3 |
Entities:
Entity 1, holo-calmodulin 148 residues - 16706.48 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, calcium, 1 - Ca - 40.078 Da.
| 1 | CA |
Entity 3, calmidazolium - Formula weight is not available
Samples:
sample_1: Calmodulin, [U-98% 13C; U-98% 15N], 0.265 mM; calcium 2 mM; HEPES 20 mM; sodium chloride 100 mM; D2O 5%; DMSO-d6, [U-98% 2H], 4%; calmidazolium 0.265 mM
sample_conditions_1: ionic strength: 128 mM; pH: 7; pressure: 1 atm; temperature: 310.15 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| T2/R2 relaxation | sample_1 | isotropic | sample_conditions_1 |
| T1/R1 relaxation | sample_1 | isotropic | sample_conditions_1 |
| 1H-15N heteronoe | sample_1 | isotropic | sample_conditions_1 |
Software:
NMRView v5.3 - peak picking
TOPSPIN v3.6 - collection
NMR spectrometers:
- Bruker AVANCE III HD 600 MHz