BMRB Entry 25758

Name: NMR structure of the de-novo toxin Hui1
Published: 2015-12-14

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PDB ID: 2n6b
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, SPARTA
BMRB Entry DOI: doi:10.13018/BMR25758
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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 structure of the de-novo toxin Hui1

Deposition date:

2015-08-17

Original release date:

2015-12-14

Authors:

Mendelman, Netanel; Zhao, Ruiming; Goldstein, Steven; Chill, Jordan

Citation:

Citation: Zhao, R.; Cuello, L.; Mendelman, N.; Chill, J.; Goldstein, S.. "Designer and natural peptide toxin blockers of the KcsA potassium channel identified by phage display" Proc. Natl. Acad. Sci. U. S. A. 112, 7013-7021 (2015).
PubMed: 26627718

Assembly members:

Assembly members:
Hui1, polymer, 34 residues, 3988.796 Da.

Natural source:

Natural source: Common Name: not available Taxonomy ID: not available Superkingdom: not available Kingdom: not available Genus/species: not available not available

Experimental source:

Experimental source: Production method: chemical synthesis

Entity Sequences (FASTA):

Entity Sequences (FASTA):
Hui1: ACKDYLPKSECTQFRCRTSM KYRLNLCKKTCGTC

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
13C chemical shifts	49
15N chemical shifts	31
1H chemical shifts	199

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	Hui1	1

Entities:

Entity 1, Hui1 34 residues - 3988.796 Da.

1

ALA

CYS

LYS

ASP

TYR

LEU

PRO

LYS

SER

GLU

2

CYS

THR

GLN

PHE

ARG

CYS

ARG

THR

SER

MET

3

LYS

TYR

ARG

LEU

ASN

LEU

CYS

LYS

THR

4

CYS

GLY

THR

CYS

Samples:

sample_1: sodium phosphate 20 mM; sodium chloride 10 mM; D2O 7%; H2O 93%; Hui1 0.6 mM; sodium azide 0.02%

sample_2: sodium phosphate 20 mM; sodium chloride 10 mM; sodium azide 0.02%; D2O 99.9%; Hui1 0.6 mM

sample_conditions_1: ionic strength: 54 mM; pH: 6.6; 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-NOESY	sample_1	isotropic	sample_conditions_1
2D_1H-15N HSQC	sample_1	isotropic	sample_conditions_1
2D_1H-13C-HMQC	sample_1	isotropic	sample_conditions_1
2D 1H-1H TOCSY	sample_2	isotropic	sample_conditions_1
2D_1H-NOESY	sample_2	isotropic	sample_conditions_1
2D_1H-15N HSQC	sample_2	isotropic	sample_conditions_1
2D_1H-13C-HMQC	sample_2	isotropic	sample_conditions_1

Software:

CNS, Brunger A. T. et.al. - refinement

NMR spectrometers:

Bruker DRX 700 MHz

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