BMRB Entry 30181

Name: NMR solution structure of engineered Protoxin-II analog
Published: 2017-01-12

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PDB ID: 5tcz
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR30181
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 solution structure of engineered Protoxin-II analog

Deposition date:

2016-09-16

Original release date:

2017-01-12

Authors:

Gibbs, A.; Wickenden, A.

Citation:

Citation: Flinspach, M.; Xu, Q.; Piekarz, A.; Fellows, R.; Hagan, R.; Gibbs, A.; Liu, Y.; Neff, R.; Freedman, J.; Eckert, W.; Zhou, M.; Bonesteel, R.; Pennington, M.; Eddinger, K.; Yaksh, T.; Hunter, M.; Swanson, R.; Wickenden, A.. "Insensitivity to pain induced by a potent selective closed-state Nav1.7 inhibitor" Sci. Rep. 7, 39662-39662 (2017).
PubMed: 28045073

Assembly members:

Assembly members:
entity_1, polymer, 32 residues, 3862.721 Da.

Natural source:

Natural source: Common Name: Peruvian green velvet tarantula Taxonomy ID: 213387 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Thrixopelma pruriens

Experimental source:

Experimental source: Production method: chemical synthesis

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: GPYCQKWMQTCDSERKCCEG MVCRLWCKKKLL

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1
spectral_peak_list
- spectral_peak_list_1

Data type	Count
15N chemical shifts	32
1H chemical shifts	150

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 32 residues - 3862.721 Da.

1

GLY

PRO

TYR

CYS

GLN

LYS

TRP

MET

GLN

THR

2

CYS

ASP

SER

GLU

ARG

LYS

CYS

GLU

GLY

3

MET

VAL

CYS

ARG

LEU

TRP

CYS

LYS

4

LEU

Samples:

sample_1: entity_1 1.51 mM; sodium phosphate 20 mM

sample_conditions_1: ionic strength: 20 mM; pH: 6.7; pressure: 1 atm; temperature: 305.56 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
2D 1H-15N HSQC	sample_1	isotropic	sample_conditions_1
2D 1H-13C HSQC	sample_1	isotropic	sample_conditions_1

Software:

CYANA, Guntert, Mumenthaler and Wuthrich - structure calculation

MOE v2015.10, Chemical Computing Group - refinement

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

NMRView, Johnson, One Moon Scientific - chemical shift assignment

NMR spectrometers:

Bruker AVANCE 950 MHz

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