BMRB Entry 26062

Name: Solution structure of the toxin ISTX-I from Ixodes scapularis
Published: 2017-06-05

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PDB ID: 2ndi
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, LACS, SPARTA
BMRB Entry DOI: doi:10.13018/BMR26062
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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title: Solution structure of the toxin ISTX-I from Ixodes scapularis PubMed: 27407029

Deposition date: 2016-06-01 Original release date: 2017-06-05

Authors: Hu, Kaifeng; Liu, Jiangxin

Citation: Rong, Mingqiang; Liu, Jiangxin; Zhang, Meilin; Wang, Gan; Zhao, Gang; Wang, Guodong; Zhang, Yaping; Hu, Kaifeng; Lai, Ren. "A sodium channel inhibitor ISTX-I with a novel structure provides a new hint at the evolutionary link between two toxin folds" Sci. Rep. 6, 29691-29691 (2016).

Assembly members:
entity, polymer, 46 residues, 4793.292 Da.

Natural source: Common Name: black-legged tick Taxonomy ID: 6945 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Ixodes scapularis

Experimental source: Production method: recombinant technology Host organism: Escherichia coli Vector: pET-32a (+)

Entity Sequences (FASTA):
entity: GLCSENGDCAADECCVDTVF EGDMVTRSCEKTTGNFTECP GLTPIA

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
13C chemical shifts	126
1H chemical shifts	277

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	entity	1

Entities:

Entity 1, entity 46 residues - 4793.292 Da.

1

GLY

LEU

CYS

SER

GLU

ASN

GLY

ASP

CYS

ALA

2

ALA

ASP

GLU

CYS

VAL

ASP

THR

VAL

PHE

3

GLU

GLY

ASP

MET

VAL

THR

ARG

SER

CYS

GLU

4

LYS

THR

GLY

ASN

PHE

THR

GLU

CYS

PRO

5

GLY

LEU

THR

PRO

ILE

ALA

Samples:

sample_1: ISTX-I 1 mM; ISTX-I 8 mM; MES 10 mM; sodium chloride 20 mM

sample_conditions_1: ionic strength: 0.02 M; pH: 5.7; pressure: 1 atm; temperature: 298 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-13C HSQC	sample_1	isotropic	sample_conditions_1
2D 1H-1H NOESY	sample_1	isotropic	sample_conditions_1
2D TOCSY-HSQC	sample_1	isotropic	sample_conditions_1

Software:

X-PLOR_NIH, Schwieters, Kuszewski, Tjandra and Clore - refinement, structure solution

NMR spectrometers:

Bruker Avance 800 MHz