BMRB Entry 51072
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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/BMR51072
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Title: 15N, 13C, and 1H resonance assignments of Jarastatin a disintegrin of Bothrops jararaca. PubMed: 34826102
Deposition date: 2021-08-26 Original release date: 2021-12-13
Authors: Vasconcelos, Ariana; Succar, Barbara; Bartkevihi, Leonardo; Zingali, Russolina; Almeida, Fabio
Citation: Vasconcelos, Ariana Azevedo; Succar, Barbara Barbosa; di Piero, Leonardo Bartkevihi; Kurtenbach, Eleonora; Zingali, Russolina Benedeta; Almeida, Fabio. "15N, 13C, and 1H resonance assignments of Jarastatin: a disintegrin of Bothrops jararaca" Biomol. NMR Assignments 16, 37-40 (2022).
Assembly members:
entity_1, polymer, 73 residues, Formula weight is not available
Natural source: Common Name: Bothrops jararaca Taxonomy ID: 8724 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Bothrops jararaca
Experimental source: Production method: recombinant technology Host organism: Pichia pastoris Vector: pPIC9
Entity Sequences (FASTA):
entity_1: EAGEECDCGTPGNPCCDAAT
CKLRPGAQCAEGLCCDQCRF
MKEGTVCRRARGDDMDDYCN
GISAGCPRNPFHA
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 269 |
| 15N chemical shifts | 69 |
| 1H chemical shifts | 413 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | rJast | 1 |
Entities:
Entity 1, rJast 73 residues - Formula weight is not available
| 1 | GLU | ALA | GLY | GLU | GLU | CYS | ASP | CYS | GLY | THR | ||||
| 2 | PRO | GLY | ASN | PRO | CYS | CYS | ASP | ALA | ALA | THR | ||||
| 3 | CYS | LYS | LEU | ARG | PRO | GLY | ALA | GLN | CYS | ALA | ||||
| 4 | GLU | GLY | LEU | CYS | CYS | ASP | GLN | CYS | ARG | PHE | ||||
| 5 | MET | LYS | GLU | GLY | THR | VAL | CYS | ARG | ARG | ALA | ||||
| 6 | ARG | GLY | ASP | ASP | MET | ASP | ASP | TYR | CYS | ASN | ||||
| 7 | GLY | ILE | SER | ALA | GLY | CYS | PRO | ARG | ASN | PRO | ||||
| 8 | PHE | HIS | ALA |
Samples:
sample_1: rJast, [U-100% 13C; U-100% 15N], 800 uM; sodium phosphate 5 uM
sample_conditions_1: pH: 6; pressure: 1 atm; temperature: 293 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 HNCACB | sample_1 | isotropic | sample_conditions_1 |
| 3D CBCACONH | sample_1 | isotropic | sample_conditions_1 |
| 3D HBHA(CO)NH | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCACO | sample_1 | isotropic | sample_conditions_1 |
| 3D HCCH-TOCSY | sample_1 | isotropic | sample_conditions_1 |
| 3D (H)CCH-TOCSY | sample_1 | isotropic | sample_conditions_1 |
| 3D 1H-13C NOESY aliphatic | sample_1 | isotropic | sample_conditions_1 |
| 3D 1H-13C NOESY aromatic | sample_1 | isotropic | sample_conditions_1 |
| 3D 1H-15N NOESY | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCO | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCA | sample_1 | isotropic | sample_conditions_1 |
Software:
NMRbox - data analysis
TOPSPIN - collection
NMRPipe - processing
CcpNMR - chemical shift assignment, peak picking
NMR spectrometers:
- Bruker AVANCE III 800 MHz
- Bruker AVANCE III 900 MHz
Download HSQC peak lists in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts