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
Deposition date:
2020-06-23
Original release date:
2021-12-15
Authors:
Softley, Charlotte; Popowicz, Grzegorz; Sattler, Michael
Citation:

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).
PubMed: 34597510

Assembly members:

Assembly members:
entity_1, polymer, 70 residues, Formula weight is not available

Natural source:

Natural source:   Common Name: Trypanosoma cruzi   Taxonomy ID: 5693   Superkingdom: Eukaryota   Kingdom: not available   Genus/species: Trypanosoma cruzi

Experimental source:

Experimental source:   Production method: recombinant technology   Host organism: Escherichia coli   Vector: petM11

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: GAMGYPEESEKRKRVSSAVQ FLHDSRVKITPAANKIQFLK SKGLTTEEVCEAFEKAGQTI PLDEIKKIMN

Data sets:
Data typeCount
15N chemical shifts62
1H chemical shifts66

Additional metadata:

  • Assembly
  • Samples and Experiments
  • Software
  • Spectrometers
  • Hide all

Assembly:

Entity Assembly IDEntity NameEntity ID
1PEX-141

Entities:

Entity 1, PEX-14 70 residues - Formula weight is not available

1   GLYALAMETGLYTYRPROGLUGLUSERGLU
2   LYSARGLYSARGVALSERSERALAVALGLN
3   PHELEUHISASPSERARGVALLYSILETHR
4   PROALAALAASNLYSILEGLNPHELEULYS
5   SERLYSGLYLEUTHRTHRGLUGLUVALCYS
6   GLUALAPHEGLULYSALAGLYGLNTHRILE
7   PROLEUASPGLUILELYSLYSILEMETASN

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:

NameSampleSample stateSample conditions
2D 1H-15N HSQCsample_1isotropicsample_conditions_1
3D CBCA(CO)NHsample_1isotropicsample_conditions_1
3D HNCACBsample_1isotropicsample_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 peaks
SPARKY: Backbone or all simulated peaks