BMRB Entry 30607

Name: U-AITx-Ate1
Published: 2019-07-26

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PDB ID: 6oqp
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR30607
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:

U-AITx-Ate1

Deposition date:

2019-04-28

Original release date:

2019-07-26

Authors:

Elnahriry, K.; Wai, D.; Norton, R.

Citation:

Citation: Elnahriry, K.; Wai, D.; Krishnarjuna, B.; Badawy, N.; Chittoor, B.; MacRaild, C.; Williams-Noonan, B.; Surm, J.; Chalmers, D.; Zhang, A.; Peigneur, S.; Mobli, M.; Tytgat, J.; Prentis, P.; Norton, R.. "Structural and functional characterisation of a novel peptide from the Australian sea anemone Actinia tenebrosa." Toxicon 168, 104-112 (2019).
PubMed: 31302115

Assembly members:

Assembly members:
entity_1, polymer, 13 residues, 1478.782 Da.

Natural source:

Natural source: Common Name: sea anemones Taxonomy ID: 6105 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Actinia tenebrosa

Experimental source:

Experimental source: Production method: chemical synthesis

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: SKWICANRSVCPI

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1
spectral_peak_list
- spectral_peak_list_1

Data type	Count
1H chemical shifts	85

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 13 residues - 1478.782 Da.

1

SER

LYS

TRP

ILE

CYS

ALA

ASN

ARG

SER

VAL

2

CYS

PRO

ILE

Samples:

sample_1: U-AITx-Ate1 1.5 ± 0.0002 mM

sample_2: U-AITx-Ate1 1 ± 0.01 mM

sample_conditions_1: ionic strength: 0 mM; pH: 4; pressure: 1 atm; temperature: 283 K

sample_conditions_2: ionic strength: 0 mM; pH: 4.5; 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_2	isotropic	sample_conditions_2
2D DQF-COSY	sample_1	isotropic	sample_conditions_1
2D 1H-15N HSQC	sample_1	isotropic	sample_conditions_1
2D 1H-13C HSQC	sample_1	isotropic	sample_conditions_1

Software:

CYANA v3.97, Guntert, Mumenthaler and Wuthrich - structure calculation

XPLOR-NIH v2.45, Schwieters, Kuszewski, Tjandra and Clore - refinement

TopSpin v3.5pl7, Bruker - chemical shift assignment

NMRFAM-SPARKY v3.114, Lee, W., Tonelli, M., Markley, J.L. - data analysis

NMR spectrometers:

Bruker AVANCE III 600 MHz
Bruker AVANCE III 900 MHz