BMRB Entry 30396

Name: The clavanin peptide in the presence of TFE (2,2,2-trifluoroethanol), presented a amphipathic alpha-helices from Phe-2 to Val-22 residues
Published: 2018-02-02

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PDB ID: 6c41
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR30396
MolProbity Validation Chart

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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:

The clavanin peptide in the presence of TFE (2,2,2-trifluoroethanol), presented a amphipathic alpha-helices from Phe-2 to Val-22 residues

Deposition date:

2018-01-11

Original release date:

2018-02-02

Authors:

Alves, E.; Liao, L.

Citation:

Citation: Silva, O.; Alves, E.; de la Fuente-Nunez, C.; Ribeiro, S.; Mandal, S.; Gaspar, D.; Veiga, A.; Castanho, M.; Andrade, C.; Nascimento, J.; Fensterseifer, I.; Porto, W.; Correa, J.; Hancock, R.; Korpole, S.; Oliveira, A.; Liao, L.; Franco, O.. "Structural Studies of a Lipid-Binding Peptide from Tunicate Hemocytes with Anti-Biofilm Activity." Sci. Rep. 6, 27128-27128 (2016).
PubMed: 27292548

Assembly members:

Assembly members:
entity_1, polymer, 24 residues, 2670.120 Da.

Natural source:

Natural source: Common Name: Sea squirt Taxonomy ID: 7725 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Styela clava

Experimental source:

Experimental source: Production method: recombinant technology Host organism: Styela clava

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: VFQFLGKIIHHVGNFVHGFS HVFX

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1
spectral_peak_list

Data type	Count
15N chemical shifts	24
1H chemical shifts	140

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 24 residues - 2670.120 Da.

1

VAL

PHE

GLN

PHE

LEU

GLY

LYS

ILE

HIS

2

HIS

VAL

GLY

ASN

PHE

VAL

HIS

GLY

PHE

SER

3

HIS

VAL

PHE

NH2

Samples:

sample_1: TFE, [U-99% 2H], 35%; D2O, [U-99% 2H], 10%; H2O 55%; Clavanin A 2 mM

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	isotropic	sample_conditions_1
2D 1H-1H NOESY	sample_1	isotropic	sample_conditions_1
2D 1H-13C HSQC	sample_1	isotropic	sample_conditions_1
2D 1H-15N HMQC	sample_1	isotropic	sample_conditions_1

Software:

X-PLOR, Brunger - refinement, structure calculation

NMRView, Johnson, One Moon Scientific - chemical shift assignment, peak picking

NMRPipe, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing

TALOS, Cornilescu, Delaglio and Bax - geometry optimization

NMR spectrometers:

Bruker Avance 500 MHz

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