BMRB Entry 30351

Name: NMR solution structure of Defensin1 from Centruroides limpidus limpidus
Published: 2018-09-18

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PDB ID: 6b9w
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR30351
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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 Defensin1 from Centruroides limpidus limpidus

Deposition date:

2017-10-11

Original release date:

2018-09-18

Authors:

Escobedo-Gonzalez, F.; del Rio-Portilla, F.; Franco-Bodek, D.

Citation:

Citation: Escobedo-Gonzalez, F.; del Rio-Portilla, F.; Franco-Bodek, D.; Rodriguez-de la Vega, R.; Carrillo-Flores, E.; Rodriguez-Solano, L.; Flores-Solis, D.; Garaza-Garcia, A.; Titaux-Delgado, G.; Lopez-Vera, E.; Cano-Sanchez, P.. "From good defence into mortal risk: NMR studyand conversion of a defensin into a neurotoxin" .

Assembly members:

Assembly members:
entity_1, polymer, 34 residues, 3968.465 Da.

Natural source:

Natural source: Common Name: Mexican scorpion Taxonomy ID: 6876 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Centruroides limpidus

Experimental source:

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

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: GSACQFWSCNSSCISRGYRQ GYCWGIQYKYCQCQ

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1
spectral_peak_list
- spectral_peak_list_1

Data type	Count
1H chemical shifts	186

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 34 residues - 3968.465 Da.

1

GLY

SER

ALA

CYS

GLN

PHE

TRP

SER

CYS

ASN

2

SER

CYS

ILE

SER

ARG

GLY

TYR

ARG

GLN

3

GLY

TYR

CYS

TRP

GLY

ILE

GLN

TYR

LYS

TYR

4

CYS

GLN

CYS

GLN

Samples:

sample_1: Def1 0.25 ± .02 mM

sample_conditions_1: ionic strength: 1 mM; pH: 6.5; pressure: 1 atm; temperature: 298 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D DQF-COSY	sample_1	isotropic	sample_conditions_1
2D 1H-1H NOESY	sample_1	isotropic	sample_conditions_1
2D 1H-1H NOESY	sample_1	isotropic	sample_conditions_1
2D 1H-1H TOCSY	sample_1	isotropic	sample_conditions_1
2D 1H-1H TOCSY	sample_1	isotropic	sample_conditions_1
2D 1H-1H NOESY	sample_1	isotropic	sample_conditions_1

Software:

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

CARA v1.5, Keller and Wuthrich - chemical shift assignment, data analysis

CYANA, Guntert, Mumenthaler and Wuthrich - chemical shift assignment, structure calculation

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

NMR spectrometers:

Varian INOVA 500 MHz
Bruker AMX 700 MHz