BMRB Entry 30149

Name: Heteronuclear Solution Structure of Chlorotoxin
Published: 2017-08-04

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PDB ID: 5l1c
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_anomalous, AVS_full
BMRB Entry DOI: doi:10.13018/BMR30149
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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title: Heteronuclear Solution Structure of Chlorotoxin

Deposition date: 2016-07-28 Original release date: 2017-08-04

Authors: Mobli, M.; Braga, C.; Sharma, G.

Citation: Braga, C.; Sharma, G.; Jia, X.; Ramanujam, V.; Rittner, R.; Mobli, M.. "Solution structure and dynamics of Chlorotoxin, a glioma specific scorpion toxin" . ., .-..

Assembly members:
entity_1, polymer, 36 residues, 4011.813 Da.

Natural source: Common Name: Egyptian scorpion Taxonomy ID: 6885 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Leiurus quinquestriatus

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

Entity Sequences (FASTA):
entity_1: MCMPCFTTDHQMARKCDDCC GGKGRGKCYGPQCLCR

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1
spectral_peak_list

Data type	Count
13C chemical shifts	136
15N chemical shifts	37
1H chemical shifts	222

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 36 residues - 4011.813 Da.

1

MET

CYS

MET

PRO

CYS

PHE

THR

ASP

HIS

2

GLN

MET

ALA

ARG

LYS

CYS

ASP

CYS

3

GLY

LYS

GLY

ARG

GLY

LYS

CYS

TYR

GLY

4

PRO

GLN

CYS

LEU

CYS

ARG

Samples:

sample_1: Chlorotoxin, [U-13C; U-15N], 370 ± 10 uM; D2O 5 ± 1 %; sodium phosphate 20 ± 1 mM

sample_conditions_1: ionic strength: 20 mM; pH: 5.8; pressure: 1 atm; temperature: 298 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-15N HSQC	sample_1	isotropic	sample_conditions_1
3D HNCO	sample_1	isotropic	sample_conditions_1
3D HNCACB	sample_1	isotropic	sample_conditions_1
3D HBHA(CO)NH	sample_1	isotropic	sample_conditions_1
3D CBCA(CO)NH	sample_1	isotropic	sample_conditions_1
3D 1H-13C NOESY aromatic	sample_1	isotropic	sample_conditions_1
3D 1H-15N NOESY	sample_1	isotropic	sample_conditions_1
3D H(CCO)NH	sample_1	isotropic	sample_conditions_1
3D C(CO)NH	sample_1	isotropic	sample_conditions_1
3D 1H-13C NOESY aliphatic	sample_1	isotropic	sample_conditions_1

Software:

CYANA v3, Guntert, Mumenthaler and Wuthrich - geometry optimization

Rowland NMR Toolkit v3, Jeffrey C. Hoch, Alan S. Stern; University of Connecticut - processing

TALOS vN, Cornilescu, Delaglio and Bax - data analysis

TOPSPIN v3.1, Bruker Biospin - collection

Analysis v2, CCPN - chemical shift assignment

NMR spectrometers:

Bruker AvanceIII 900 MHz

Download simulated HSQC data in one of the following formats:
CSV: Backbone or all simulated shifts
SPARKY: Backbone or all simulated shifts