BMRB Entry 30716

Name: Stigmurin
Published: 2021-01-24

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PDB ID: 6vl2
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR30716
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:

Stigmurin

Deposition date:

2020-01-22

Original release date:

2021-01-24

Authors:

Rodrigues, S.; Resende, J.; Araujo, R.; Pedrosa, M.

Citation:

Citation: Silva, A.; Rodrigues, S.; Santos, E.; Neto, M.; Rocha, H.; Silva-Junior, A.; Resende, J.; Araujo, R.; Pedrosa, M.. "NMR three-dimensional structure of the cationic peptide Stigmurin from Tityus stigmurus scorpion venom: In vitro antioxidant and in vivo antibacterial and healing activity" Peptides 137, 170478-170478 (2021).
PubMed: 33359395

Assembly members:

Assembly members:
entity_1, polymer, 18 residues, 1795.173 Da.

Natural source:

Natural source: Common Name: scorpions Taxonomy ID: 50344 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Tityus stigmurus

Experimental source:

Experimental source: Production method: chemical synthesis

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: FFSLIPSLVGGLISAFKX

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1

Data type	Count
13C chemical shifts	32
15N chemical shifts	15
1H chemical shifts	18

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 18 residues - 1795.173 Da.

1

PHE

SER

LEU

ILE

PRO

SER

LEU

VAL

GLY

2

GLY

LEU

ILE

SER

ALA

PHE

LYS

NH2

Samples:

sample_1: Stigmurin 2.0 mM; DSS 1.0 mM

sample_conditions_1: pH: 7.0; pressure: 1 atm; temperature: 298 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-1H NOESY	sample_1	anisotropic	sample_conditions_1
2D 1H-1H TOCSY	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:

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

TopSpin, Bruker Biospin - collection

PROCHECK / PROCHECK-NMR, Laskowski, MacArthur, Smith, Jones, Hutchinson, Morris, Moss and Thornton - data analysis

MOLMOL, Koradi, Billeter and Wuthrich - data analysis

X-PLOR NIH, Schwieters, Kuszewski, Tjandra and Clore - geometry optimization, refinement, structure calculation

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

TALOS, Cornilescu, Delaglio and Bax - structure calculation

NMR spectrometers:

Bruker AVANCE III 800 MHz