BMRB Entry 30089

Name: Solution Structure of Hge36: Scorpine-like Peptide from Hadrurus Gertschi
Published: 2016-06-24

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PDB ID: 5jyh
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR30089
MolProbity Validation Chart

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Nicholas Rego and David Koes
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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title:

Solution Structure of Hge36: Scorpine-like Peptide from Hadrurus Gertschi

Deposition date:

2016-05-13

Original release date:

2016-06-24

Authors:

Flores-Solis, D.; Rodriguez De La Vega, R.; del Rio-Portilla, F.

Citation:

Citation: Flores-Solis, D., D.; Toledano-Magana, Y., Y.; Rodriguez-Lima, O., O.; Rodriguez De La Vega, R., R.; Cano-Sanchez, P., P.; del Rio-Portilla, F., F.. "Solution structure and antiparasitic activity of scorpine-like peptides from Hoffmannihadrurus gertschi" FEBS Lett. 590, 2286-2296 (2016).
PubMed: 27314815

Assembly members:

Assembly members:
Hge-scorpine, polymer, 44 residues, 4812.619 Da.

Natural source:

Natural source: Common Name: Scorpion Taxonomy ID: 380989 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Hadrurus gertschi

Experimental source:

Experimental source: Production method: recombinant technology Host organism: Escherichia coli

Entity Sequences (FASTA):

Entity Sequences (FASTA):
Hge-scorpine: AKNQFGCFANVDVKGDCKRH CKAEDKEGICHGTKCKCGVP ISYL

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1
spectral_peak_list
- spectral_peak_list_1

Data type	Count
1H chemical shifts	292

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 44 residues - 4812.619 Da.

1

ALA

LYS

ASN

GLN

PHE

GLY

CYS

PHE

ALA

ASN

2

VAL

ASP

VAL

LYS

GLY

ASP

CYS

LYS

ARG

HIS

3

CYS

LYS

ALA

GLU

ASP

LYS

GLU

GLY

ILE

CYS

4

HIS

GLY

THR

LYS

CYS

LYS

CYS

GLY

VAL

PRO

5

ILE

SER

TYR

LEU

Samples:

sample_1: HgeD 3.0 mM; H2O 95%; D2O 5%

sample_conditions_1: ionic strength: 0 mM; pH: 3.5; pressure: 0.98 atm; temperature: 298 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D NOESY	sample_1	isotropic	sample_conditions_1
2D 1H-1H TOCSY	sample_1	isotropic	sample_conditions_1
2D DQF-COSY	sample_1	isotropic	sample_conditions_1
2D 1H-1H NOESY	sample_1	isotropic	sample_conditions_1

Software:

CARA v1.8, Keller and Wuthrich - chemical shift assignment, peak picking

CYANA v2.1, Guntert, Mumenthaler and Wuthrich - structure calculation

AMBER v9.0, Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman - refinement

NMR spectrometers:

Bruker AvanceIII 700 MHz
Varian INOVA 500 MHz