BMRB Entry 30439

Title:
TFE-induced NMR structure of a novel bioactive peptide (PaDBS1R2) derived from a Pyrobaculum aerophilum ribosomal protein (L39e)
Deposition date:
2018-03-20
Original release date:
2019-09-17
Authors:
Cardoso, M.; Chan, L.; Candido, E.; Craik, D.; Franco, O.
Citation:

Citation: Cardoso, Marlon; Chan, Lai; Candido, Elizabete; Buccini, Danieli; Rezende, Samilla; Torres, Marcelo; Oshiro, Karen; Silva, Itala; Goncalves, Sonia; Lu, Timothy; Santos, Nuno; de la Fuente-Nunez, Cesar; Craik, David; Franco, Octavio. "An N-capping asparagine-lysine-proline (NKP) motif contributes to a hybrid flexible/stable multifunctional peptide scaffold"  Chem. Sci. 13, 9410-9424 (2022).
PubMed: 36093022

Assembly members:

Assembly members:
entity_1, polymer, 19 residues, 2189.860 Da.

Natural source:

Natural source:   Common Name: Pyrobaculum aerophilum   Taxonomy ID: 178306   Superkingdom: Archaea   Kingdom: not available   Genus/species: Pyrobaculum aerophilum

Experimental source:

Experimental source:   Production method: chemical synthesis

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: PMKLLKRLGKKIRLAAAFK

Data sets:
Data typeCount
13C chemical shifts73
15N chemical shifts18
1H chemical shifts160

Additional metadata:

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

Assembly:

Entity Assembly IDEntity NameEntity ID
1entity_11

Entities:

Entity 1, entity_1 19 residues - 2189.860 Da.

1   PROMETLYSLEULEULYSARGLEUGLYLYS
2   LYSILEARGLEUALAALAALAPHELYS

Samples:

sample_1: PaDBS1R2 1.0 mM; TFE 30%; H2O 60%; D2O 10%; DSS 10%

sample_conditions_1: pH: 4.3; pressure: 1 atm; temperature: 298 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-1H TOCSYsample_1anisotropicsample_conditions_1
2D 1H-1H NOESYsample_1anisotropicsample_conditions_1
2D 1H-15N HSQCsample_1anisotropicsample_conditions_1
2D 1H-13C HSQCsample_1anisotropicsample_conditions_1

Software:

CcpNMR v2.4, CCPN - chemical shift assignment, peak picking

TALOS, Cornilescu, Delaglio and Bax - geometry optimization

CYANA, Guntert, Mumenthaler and Wuthrich - chemical shift calculation, data analysis

CNS, Brunger, Adams, Clore, Gros, Nilges and Read - refinement, structure calculation

NMR spectrometers:

  • Bruker Avance 600 MHz

Download HSQC peak lists in one of the following formats:
CSV: Backbone or all simulated peaks
SPARKY: Backbone or all simulated peaks