BMRB Entry 30440

Name: TFE-induced NMR structure of a novel bioactive peptide (PaDBS1R3) derived from a Pyrobaculum aerophilum ribosomal protein (L39e)
Published: 2019-09-17

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR30440

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title: TFE-induced NMR structure of a novel bioactive peptide (PaDBS1R3) derived from a Pyrobaculum aerophilum ribosomal protein (L39e)

Deposition date: 2018-03-21 Original release date: 2019-09-17

Authors: Cardoso, M.; Chan, L.; Candido, E.; Craik, D.; Franco, O.

Citation: Cardoso, M.; Chan, L.; Candido, E.; Oshiro, K.; Torres, M.; de la Fuente-Nunez, C.; Felicio, M.; Ribeiro, S.; Porto, W.; Santos, N.; Lu, T.; Craik, D.; Franco, O.. "Decoding the function and structure of three peptides derived from a Pyrobaculum aerophilum ribosomal protein" . ., .-..

Assembly members:
entity_1, polymer, 19 residues, 2143.807 Da.

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

Experimental source: Production method: chemical synthesis

Entity Sequences (FASTA):
entity_1: PMAKLLPRIKKKILAAAFK

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1
spectral_peak_list
- spectral_peak_list_1

Data type	Count
13C chemical shifts	71
15N chemical shifts	17
1H chemical shifts	158

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	entity_1	1

Entities:

Entity 1, entity_1 19 residues - 2143.807 Da.

1

PRO

MET

ALA

LYS

LEU

PRO

ARG

ILE

LYS

2

LYS

ILE

LEU

ALA

PHE

LYS

Samples:

sample_1: PaDBS1R3 1 mM; TFE 30%; H2O 60%; D2O 10%; DSS 10%

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

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-1H TOCSY	sample_1	anisotropic	sample_conditions_1
2D 1H-1H NOESY	sample_1	anisotropic	sample_conditions_1
2D 1H-15N HSQC	sample_1	anisotropic	sample_conditions_1
2D 1H-13C HSQC	sample_1	anisotropic	sample_conditions_1

Software:

CcpNMR, CCPN - chemical shift assignment, peak picking

TALOS, Cornilescu, Delaglio and Bax - geometry optimization

CYANA, Guntert, Mumenthaler and Wuthrich - chemical shift calculation

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

NMR spectrometers:

Bruker Avance 600 MHz

Download simulated HSQC data in one of the following formats:
CSV: Backbone or all simulated shifts
SPARKY: Backbone or all simulated shifts