BMRB Entry 19841
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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/BMR19841
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Title: Solution Structures of active Ptr ToxB and its Inactive Ortholog PubMed: 25063993
Deposition date: 2014-03-06 Original release date: 2014-08-04
Authors: Nyarko, Afua; Singarapu, Kiran; Figueroa, Melania; Manning, Viola; Pandelova, Iovanna; Wolpert, Thomas; Ciuffetti, Lynda; Barbar, Elisar
Citation: Nyarko, Afua; Singarapu, Kiran; Figueroa, Melania; Manning, Viola; Pandelova, Iovanna; Wolpert, Thomas; Ciuffetti, Lynda; Barbar, Elisar. "Solution NMR Structures of Pyrenophora tritici-repentis ToxB and Its Inactive Homolog Reveal Potential Determinants of Toxin Activity." J. Biol. Chem. 289, 25946-25956 (2014).
Assembly members:
entity, polymer, 65 residues, 6623.537 Da.
Natural source: Common Name: Bread wheat Taxonomy ID: 4565 Superkingdom: Eukaryota Kingdom: Viridiplantae Genus/species: Triticum aestivum
Experimental source: Production method: recombinant technology Host organism: Pichia pastoris
Entity Sequences (FASTA):
entity: NCTANILNINEVVIATGCVP
AGGNLIIRVGSDHSYLIRAT
VSCGLSLNPSQSFINGESLA
SGGRC
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 192 |
| 15N chemical shifts | 69 |
| 1H chemical shifts | 426 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | Ptr ToxB | 1 |
Entities:
Entity 1, Ptr ToxB 65 residues - 6623.537 Da.
| 1 | ASN | CYS | THR | ALA | ASN | ILE | LEU | ASN | ILE | ASN | ||||
| 2 | GLU | VAL | VAL | ILE | ALA | THR | GLY | CYS | VAL | PRO | ||||
| 3 | ALA | GLY | GLY | ASN | LEU | ILE | ILE | ARG | VAL | GLY | ||||
| 4 | SER | ASP | HIS | SER | TYR | LEU | ILE | ARG | ALA | THR | ||||
| 5 | VAL | SER | CYS | GLY | LEU | SER | LEU | ASN | PRO | SER | ||||
| 6 | GLN | SER | PHE | ILE | ASN | GLY | GLU | SER | LEU | ALA | ||||
| 7 | SER | GLY | GLY | ARG | CYS |
Samples:
sample_1: D2O 10%; sodium phosphate 10 mM; H2O 90%; entity, [U-13C; U-15N], 0.5 mM
sample_conditions_1: ionic strength: 10 mM; pH: 6.0; pressure: 1 atm; temperature: 273 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 HBHA(CO)NH | sample_1 | isotropic | sample_conditions_1 |
| 3D H(CCO)NH | sample_1 | isotropic | sample_conditions_1 |
| 3D C(CO)NH | sample_1 | isotropic | sample_conditions_1 |
| 3D HCCH-TOCSY | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCO | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCACB | 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 |
Software:
CYANA v3.0, Guntert, Mumenthaler and Wuthrich - structure solution
NMR spectrometers:
- Bruker DRX 600 MHz
- Bruker DRX 700 MHz
Download simulated HSQC data in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts