BMRB Entry 31169

Name: Solution structure of the scorpion toxin omega-Buthitoxin-Hf1a
Published: 2024-05-30

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PDB ID: 9bfl
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR31169
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:

Solution structure of the scorpion toxin omega-Buthitoxin-Hf1a

Deposition date:

2024-04-18

Original release date:

2024-05-30

Authors:

Rosengren, K.; Payne, C.

Citation:

Citation: Wang, D.; Herzig, V.; Dekan, Z.; Rosengren, K.; Payne, C.; Hasan, M.; Zhuang, J.; Bourinet, E.; Ragnarsson, L.; Alewood, P.; Lewis, R.. "Novel Scorpion Toxin omega-Buthitoxin-Hf1a Selectively Inhibits Calcium Influx via Ca V 3.3 and Ca V 3.2 and Alleviates Allodynia in a Mouse Model of Acute Postsurgical Pain." Int. J. Mol. Sci. 25, 4745-4745 (2024).
PubMed: 38731963

Assembly members:

Assembly members:
entity_1, polymer, 11 residues, 1198.314 Da.

Natural source:

Natural source: Common Name: Hottentotta franzwerneri Taxonomy ID: 1038076 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Hottentotta franzwerneri

Experimental source:

Experimental source: Production method: chemical synthesis

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: HCTPNSNHCWX

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1

Data type	Count
13C chemical shifts	23
15N chemical shifts	8
1H chemical shifts	51

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 11 residues - 1198.314 Da.

1

HIS

CYS

THR

PRO

ASN

SER

ASN

HIS

CYS

TRP

2

NH2

Samples:

sample_1: Buthitoxin-Hf1a 2 mg/mL

sample_conditions_1: ionic strength: 0 mM; pH: 3.5; 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-13C HSQC	sample_1	isotropic	sample_conditions_1
2D 1H-15N HSQC	sample_1	isotropic	sample_conditions_1

Software:

TopSpin, Bruker Biospin - collection, processing

CARA, Keller and Wuthrich - chemical shift assignment

CYANA, Guntert, Mumenthaler and Wuthrich - structure calculation

CNS v1.21, Brunger, Adams, Clore, Gros, Nilges and Read - refinement

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