BMRB Entry 50345
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR50345
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Title: Trypanosoma cruzi PEX-14 N-terminal domain PubMed: 34597510
Deposition date: 2020-06-23 Original release date: 2021-12-15
Authors: Softley, Charlotte; Popowicz, Grzegorz; Sattler, Michael
Citation: Fino, Roberto; Lenhart, Dominik; Kalel, Vishal; Softley, Charlotte; Napolitano, Valeria; Byrne, Ryan; Schliebs, Wolfgang; Dawidowski, Maciej; Erdmann, Ralf; Sattler, Michael; Schneider, Gisbert; Plettenburg, Oliver; Popowicz, Grzegorz. "Computer-Aided Design and Synthesis of a New Class of PEX14 Inhibitors: Substituted 2,3,4,5-Tetrahydrobenzo[F][1,4]oxazepines as Potential New Trypanocidal Agents" J. Chem. Inf. Model. 61, 5256-5268 (2021).
Assembly members:
entity_1, polymer, 70 residues, Formula weight is not available
Natural source: Common Name: Trypanosoma cruzi Taxonomy ID: 5693 Superkingdom: Eukaryota Kingdom: not available Genus/species: Trypanosoma cruzi
Experimental source: Production method: recombinant technology Host organism: Escherichia coli Vector: petM11
Entity Sequences (FASTA):
entity_1: GAMGYPEESEKRKRVSSAVQ
FLHDSRVKITPAANKIQFLK
SKGLTTEEVCEAFEKAGQTI
PLDEIKKIMN
- assigned_chemical_shifts
| Data type | Count |
| 15N chemical shifts | 62 |
| 1H chemical shifts | 66 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | PEX-14 | 1 |
Entities:
Entity 1, PEX-14 70 residues - Formula weight is not available
| 1 | GLY | ALA | MET | GLY | TYR | PRO | GLU | GLU | SER | GLU | |
| 2 | LYS | ARG | LYS | ARG | VAL | SER | SER | ALA | VAL | GLN | |
| 3 | PHE | LEU | HIS | ASP | SER | ARG | VAL | LYS | ILE | THR | |
| 4 | PRO | ALA | ALA | ASN | LYS | ILE | GLN | PHE | LEU | LYS | |
| 5 | SER | LYS | GLY | LEU | THR | THR | GLU | GLU | VAL | CYS | |
| 6 | GLU | ALA | PHE | GLU | LYS | ALA | GLY | GLN | THR | ILE | |
| 7 | PRO | LEU | ASP | GLU | ILE | LYS | LYS | ILE | MET | ASN |
Samples:
sample_1: PEX-14 N-terminal domain - T. cruzi, [U-100% 13C; U-100% 15N], 0.6 mM; beta-mercaptoethanol 5 mM; disodium phosphate 5 mM; sodium chloride 20 mM
sample_conditions_1: pH: 6.5; pressure: 1 atm; temperature: 298 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-15N 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 |
Software:
CcpNmr Analysis - data analysis
TOPSPIN - collection
NMRPipe - processing
NMR spectrometers:
- Bruker AVANCE III 800 MHz
Download HSQC peak lists in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts