BMRB Entry 34078

Name: NMR spatial structure of alpha-mammal toxin BeM9
Published: 2018-01-12

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PDB ID: 5mou
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR34078
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:

NMR spatial structure of alpha-mammal toxin BeM9

Deposition date:

2016-12-14

Original release date:

2018-01-12

Authors:

Mineev, K.; Kuldushev, N.; Berkut, A.; Grishin, E.; Vassilevski, A.; Arseniev, A.

Citation:

Citation: Kuldyushev, Nikita; Mineev, Konstantin; Berkut, Antonina; Peigneur, Steve; Arseniev, Alexander; Tytgat, Jan; Grishin, Eugene; Vassilevski, Alexander. "Refined structure of BeM9 reveals arginine hand, an overlooked structural motif in scorpion toxins affecting sodium channels" Proteins 86, 1117-1122 (2018).
PubMed: 30007037

Assembly members:

Assembly members:
entity_1, polymer, 66 residues, 7351.345 Da.

Natural source:

Natural source: Common Name: Lesser Asian scorpion Taxonomy ID: 34648 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Mesobuthus eupeus

Experimental source:

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

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: ARDAYIAKPHNCVYECYNPK GSYCNDLCTENGAESGYCQI LGKYGNACWCIQLPDNVPIR IPGKCH

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1

Data type	Count
13C chemical shifts	151
15N chemical shifts	71
1H chemical shifts	439

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 66 residues - 7351.345 Da.

1

ALA

ARG

ASP

ALA

TYR

ILE

ALA

LYS

PRO

HIS

2

ASN

CYS

VAL

TYR

GLU

CYS

TYR

ASN

PRO

LYS

3

GLY

SER

TYR

CYS

ASN

ASP

LEU

CYS

THR

GLU

4

ASN

GLY

ALA

GLU

SER

GLY

TYR

CYS

GLN

ILE

5

LEU

GLY

LYS

TYR

GLY

ASN

ALA

CYS

TRP

CYS

6

ILE

GLN

LEU

PRO

ASP

ASN

VAL

PRO

ILE

ARG

7

ILE

PRO

GLY

LYS

CYS

HIS

Samples:

sample_1: Alpha-mammal toxin BeM9, [U-99% 15N], 1 mM

sample_conditions_1: ionic strength: 10 mM; pH: 3.5; pressure: 1 Pa; temperature: 303 K

Experiments:

Name	Sample	Sample state	Sample conditions
NOESY	sample_1	isotropic	sample_conditions_1
2D 1H-1H TOCSY	sample_1	isotropic	sample_conditions_1
2D DQF-COSY	sample_1	isotropic	sample_conditions_1
3D 1H-15N NOESY	sample_1	isotropic	sample_conditions_1
3D 1H-15N TOCSY	sample_1	isotropic	sample_conditions_1
3D HNHB	sample_1	isotropic	sample_conditions_1
3D HNHA	sample_1	isotropic	sample_conditions_1
2D 1H-13C HSQC aliphatic	sample_1	isotropic	sample_conditions_1
2D 1H-15N HSQC	sample_1	isotropic	sample_conditions_1

Software:

CYANA v3.97, Guntert, Mumenthaler and Wuthrich - structure calculation

CARA v1.9.4, Keller and Wuthrich - chemical shift calculation

TOPSPIN, Bruker Biospin - collection

NMR spectrometers:

Bruker Avance 700 MHz

Download HSQC peak lists in one of the following formats:
CSV: Backbone or all simulated peaks
SPARKY: Backbone or all simulated peaks