BMRB Entry 18976
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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/BMR18976
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Title: CALMODULIN, I85L, F92E, H107I, L107I, A128T, M144R MUTANT PubMed: 23630096
Deposition date: 2013-01-25 Original release date: 2013-07-22
Authors: Korendovych, Ivan; Moroz, Yurii; Wu, Yibing; Cheng, Hong; Roder, Heinrich
Citation: Moroz, Olesia; Moroz, Yurii; Wu, Yibing; Olsen, Alissa; Cheng, Hong; Mack, Korrie; McLaughlin, Jaclyn; Raymond, Elisabeth; Zhezherya, Krystyna; Roder, Heinrich; Korendovych, Ivan. "A single mutation in a regulatory protein produces evolvable allosterically regulated catalyst of nonnatural reaction" Angew. Chem. Int. Ed. Engl. 52, 6246-6249 (2013).
Assembly members:
entity_1, polymer, 151 residues, 17109.910 Da.
CALCIUM ION, non-polymer, 40.078 Da.
Natural source: Common Name: chicken Taxonomy ID: 9031 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: not available not available
Experimental source: Production method: recombinant technology Host organism: Escherichia coli
Entity Sequences (FASTA):
entity_1: SLMADQLTEEQIAEFKEAFS
LFDKDGDGTITTKELGTVMR
SLGQNPTEAELQDMINEVDA
DGNGTIDFPEFLTMMARKMK
DTDSEEELREAFRVEDKDGN
GYISAAELRIVMTNRGEKLT
DEEVDEMIRETDIDGDGQVN
YEEFVQRMTAK
- assigned_chemical_shifts
- heteronucl_NOEs
| Data type | Count |
| 13C chemical shifts | 663 |
| 15N chemical shifts | 159 |
| 1H chemical shifts | 1043 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | Ca-containing EF-hand protein | 1 |
| 2 | CALCIUM ION_1 | 2 |
| 3 | CALCIUM ION_2 | 2 |
| 4 | CALCIUM ION_3 | 2 |
| 5 | CALCIUM ION_4 | 2 |
Entities:
Entity 1, Ca-containing EF-hand protein 151 residues - 17109.910 Da.
| 1 | SER | LEU | MET | ALA | ASP | GLN | LEU | THR | GLU | GLU | ||||
| 2 | GLN | ILE | ALA | GLU | PHE | LYS | GLU | ALA | PHE | SER | ||||
| 3 | LEU | PHE | ASP | LYS | ASP | GLY | ASP | GLY | THR | ILE | ||||
| 4 | THR | THR | LYS | GLU | LEU | GLY | THR | VAL | MET | ARG | ||||
| 5 | SER | LEU | GLY | GLN | ASN | PRO | THR | GLU | ALA | GLU | ||||
| 6 | LEU | GLN | ASP | MET | ILE | ASN | GLU | VAL | ASP | ALA | ||||
| 7 | ASP | GLY | ASN | GLY | THR | ILE | ASP | PHE | PRO | GLU | ||||
| 8 | PHE | LEU | THR | MET | MET | ALA | ARG | LYS | MET | LYS | ||||
| 9 | ASP | THR | ASP | SER | GLU | GLU | GLU | LEU | ARG | GLU | ||||
| 10 | ALA | PHE | ARG | VAL | GLU | ASP | LYS | ASP | GLY | ASN | ||||
| 11 | GLY | TYR | ILE | SER | ALA | ALA | GLU | LEU | ARG | ILE | ||||
| 12 | VAL | MET | THR | ASN | ARG | GLY | GLU | LYS | LEU | THR | ||||
| 13 | ASP | GLU | GLU | VAL | ASP | GLU | MET | ILE | ARG | GLU | ||||
| 14 | THR | ASP | ILE | ASP | GLY | ASP | GLY | GLN | VAL | ASN | ||||
| 15 | TYR | GLU | GLU | PHE | VAL | GLN | ARG | MET | THR | ALA | ||||
| 16 | LYS |
Entity 2, CALCIUM ION_1 - Ca - 40.078 Da.
| 1 | CA |
Samples:
sample_2: entity_1, [U-100% 15N], 0.5 mM; DSS 0.005%; HEPES 20 mM; sodium chloride 100 mM; calcium cloride 10 mM
sample_1: entity_1, [U-100% 13C; U-100% 15N], 0.68 mM; DSS 0.005%; HEPES 20 mM; sodium chloride 100 mM; calcium cloride 10 mM
sample_conditions_1: ionic strength: 0.1 M; pH: 6.91; 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_1 | isotropic | sample_conditions_1 |
| 3D CBCA(CO)NH | 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 HNCO | sample_1 | isotropic | sample_conditions_1 |
| 3D 1H-15N NOESY | sample_1 | isotropic | sample_conditions_1 |
| 3D 1H-13C NOESY | sample_1 | isotropic | sample_conditions_1 |
| 3D N15/C13-NOESY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-15N HSQC IPAP | sample_2 | isotropic | sample_conditions_1 |
| 2D 1H-15N HSQC IPAP | sample_2 | anisotropic | sample_conditions_1 |
Software:
CYANA, Guntert, Mumenthaler and Wuthrich - geometry optimization, structure solution
CNS, Brunger, Adams, Clore, Gros, Nilges and Read - refinement
NMRPipe, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - data analysis, processing
Molmol, Koradi, Billeter and Wuthrich - data analysis
CARA, Keller and Wuthrich - chemical shift assignment, data analysis, peak picking, processing
PSVS, Bhattacharya and Montelione - data analysis
TALOS, Cornilescu, Delaglio and Bax - data analysis
X-PLOR NIH, Schwieters, Kuszewski, Tjandra and Clore - refinement
NMR spectrometers:
- Bruker DMX 600 MHz
- Bruker Avance 900 MHz
Related Database Links:
| PDB |
Download simulated HSQC data in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts