BMRB Entry 30462

Name: NMR solution structure of tamapin, mutant K27E
Published: 2019-04-24

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PDB ID: 6d8s
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR30462
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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:

NMR solution structure of tamapin, mutant K27E

Deposition date:

2018-04-26

Original release date:

2019-04-24

Authors:

del Rio Portilla, F.; Melchor Meneses, C.; Titaux Delgado, G.; Mayorga Flores, M.

Citation:

Citation: Mayorga-Flores, Marlen; Chantome, Aurelie; Melchor-Meneses, Carolina Monserrath; Domingo, Isabelle; Titaux-Delgado, Gustavo Alfredo; Galindo-Murillo, Rodrigo; Vandier, Christophe; Del Rio-Portilla, Federico. "Novel Blocker of Onco SK3 Channels Derived from Scorpion Toxin Tamapin and Active against Migration of Cancer Cells" ACS Med. Chem. Lett. 11, 1627-1633 (2020).
PubMed: 32832033

Assembly members:

Assembly members:
entity_1, polymer, 31 residues, 3470.119 Da.

Natural source:

Natural source: Common Name: Eastern Indian scorpion Taxonomy ID: 34647 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Mesobuthus tamulus

Experimental source:

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

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: AFCNLRRCELSCRSLGLLGK CIGEECECVPY

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1
spectral_peak_list
- spectral_peak_list_1

Data type	Count
1H chemical shifts	200

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 31 residues - 3470.119 Da.

1

ALA

PHE

CYS

ASN

LEU

ARG

CYS

GLU

LEU

2

SER

CYS

ARG

SER

LEU

GLY

LEU

GLY

LYS

3

CYS

ILE

GLY

GLU

CYS

GLU

CYS

VAL

PRO

4

TYR

Samples:

sample_1: Potassium channel toxin alpha-KTx 5.4 3.0 mM

sample_conditions_1: ionic strength: 0 mM; pH: 5.5; 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

Software:

AMBER v16, Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman - refinement

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

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

NMRPipe v2014, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing

NMR spectrometers:

Varian INOVA 500 MHz