BMRB Entry 34417

Name: M-TRTX-Preg1a (Poecilotheria regalis)
Published: 2020-07-20

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PDB ID: 6saa
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR34417
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:

M-TRTX-Preg1a (Poecilotheria regalis)

Deposition date:

2019-07-16

Original release date:

2020-07-20

Authors:

Meudal, H.; Landon, C.; Delmas, A.

Citation:

Citation: Reynaud, S.; Ciolek, J.; Degueldre, M.; Saez, N.; Sequeira, A.; Duhoo, Y.; Bras, J.; Meudal, H.; Cabo Diez, M.; Fernandez Pedrosa, V.; Verdenaud, M.; Boeri, J.; Pereira Ramos, O.; Ducancel, F.; Vanden Driessche, M.; Fourmy, R.; Violette, A.; Upert, G.; Mourier, G.; Beck-Sickinger, A.; Morl, K.; Landon, C.; Fontes, C.; Minambres Herraiz, R.; Rodriguez de la Vega, R.; Peigneur, S.; Tytgat, J.; Quinton, L.; De Pauw, E.; Vincentelli, R.; Servent, D.; Gilles, N.. "A Venomics approach coupled to high-throughput toxin production strategies identifies the first venom-derived melanocortin receptor agonists." J. Med. Chem. 63, 8250-8264 (2020).
PubMed: 32602722

Assembly members:

Assembly members:
entity_1, polymer, 28 residues, 2927.543 Da.

Natural source:

Natural source: Common Name: Poecilotheria formosa Taxonomy ID: 1971608 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Poecilotheria formosa

Experimental source:

Experimental source: Production method: chemical synthesis

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: RCLHAGAACSGPIQKIPCCG TCSRRKCT

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1

Data type	Count
13C chemical shifts	76
15N chemical shifts	25
1H chemical shifts	174

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	unit_1	1

Entities:

Entity 1, unit_1 28 residues - 2927.543 Da.

1

ARG

CYS

LEU

HIS

ALA

GLY

ALA

CYS

SER

2

GLY

PRO

ILE

GLN

LYS

ILE

PRO

CYS

GLY

3

THR

CYS

SER

ARG

LYS

CYS

THR

Samples:

sample_1: [1-28]M-TRTX-Preg1a 0.5 mM

sample_conditions_1: 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_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:

CNS, Brunger et al. - refinement

ARIA, Linge, O'Donoghue and Nilges - structure calculation

CcpNmr Analysis, Vranken et al. - chemical shift assignment, peak picking

NMR spectrometers:

Bruker AVANCE III HD 700 MHz

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