BMRB Entry 30878

Name: Structural and functional studies about scorpine showed the presence of blocking channel and cytolytic activities as well as two different structural domains
Published: 2022-01-14

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PDB ID: 7m1d
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR30878
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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:

Structural and functional studies about scorpine showed the presence of blocking channel and cytolytic activities as well as two different structural domains

Deposition date:

2021-03-12

Original release date:

2022-01-14

Authors:

del Rio-Portilla, F.; Lopez-Giraldo, A.

Citation:

Citation: Lopez-Giraldo, Estefania; Carrillo, Elisa; Titaux-Delgado, Gustavo; Cano-Sanchez, Patricia; Colorado, Alland; Possani, Lourival; Rio-Portilla, Federico Del. "Structural and functional studies of scorpine: A channel blocker and cytolytic peptide" Toxicon 222, 106985-106985 (2023).
PubMed: 36436588

Assembly members:

Assembly members:
entity_1, polymer, 48 residues, 5310.185 Da.

Natural source:

Natural source: Common Name: Emperor scorpion Taxonomy ID: 55084 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Pandinus imperator

Experimental source:

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

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: GVHKMAKNEFQCMANMDMLG NCEKHCQTSGEKGYCHGTKC KCGTPLSY

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1
spectral_peak_list
- spectral_peak_list_1

Data type	Count
1H chemical shifts	287

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 48 residues - 5310.185 Da.

1

GLY

VAL

HIS

LYS

MET

ALA

LYS

ASN

GLU

PHE

2

GLN

CYS

MET

ALA

ASN

MET

ASP

MET

LEU

GLY

3

ASN

CYS

GLU

LYS

HIS

CYS

GLN

THR

SER

GLY

4

GLU

LYS

GLY

TYR

CYS

HIS

GLY

THR

LYS

CYS

5

LYS

CYS

GLY

THR

PRO

LEU

SER

TYR

Samples:

sample_1: C-terminal extreme scorpine 5 mM

sample_conditions_1: ionic strength: 0 Not defined; pH: 6.8; pressure: 1 atm; temperature: 298 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-1H NOESY	sample_1	isotropic	sample_conditions_1
2D 1H-1H TOCSY	sample_1	isotropic	sample_conditions_1
2D 1H-1H COSY	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 v1.5, Keller and Wuthrich - chemical shift assignment, peak picking

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

NMR spectrometers:

Bruker AVANCE III 700 MHz