BMRB Entry 15983

Name: NMR SOLUTION STRUCTURE FOR ShK-192: A POTENT KV1.3-SPECIFIC IMMUNOSUPPRESSIVE POLYPEPTIDE
Published: 2009-04-02

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PDB ID: 2k9e
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_anomalous, AVS_full
BMRB Entry DOI: doi:10.13018/BMR15983
MolProbity Validation Chart

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Nicholas Rego and David Koes
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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title:

NMR SOLUTION STRUCTURE FOR ShK-192: A POTENT KV1.3-SPECIFIC IMMUNOSUPPRESSIVE POLYPEPTIDE

Deposition date:

2008-10-09

Original release date:

2009-04-02

Authors:

Galea, Charles

Citation:

Citation: Pennington, M.; Beeton, C.; Galea, C.; Smith, B.; Chi, V.; Monaghan, K.; Garcia, A.; Rangaraju, S.; Giuffrida, A.; Plank, D.; Crossley, G.; Nugent, D.; Khaytin, I.; LeFievre, Y.; Peshenko, I.; Dixon, C.; Chauhan, S.; Orzel, A.; Inoue, T.; Hu, X.; Moore, R.; Norton, R.; Chandy, K.. "Engineering a stable and selective peptide blocker of the Kv1.3 channel in T lymphocytes" Mol. Pharmacol. 75, 762-773 (2009).
PubMed: 19122005

Assembly members:

Assembly members:
ShK-192, polymer, 37 residues, 4782.929 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):
ShK-192: XRSCIDTIPKSRCTAFQCKH SXKYRLSFCRKTCGTCX

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
13C chemical shifts	35
15N chemical shifts	33
1H chemical shifts	268

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	ShK-192	1

Entities:

Entity 1, ShK-192 37 residues - 4782.929 Da.

1

PFX

ARG

SER

CYS

ILE

ASP

THR

ILE

PRO

LYS

2

SER

ARG

CYS

THR

ALA

PHE

GLN

CYS

LYS

HIS

3

SER

NLE

LYS

TYR

ARG

LEU

SER

PHE

CYS

ARG

4

LYS

THR

CYS

GLY

THR

CYS

NH2

Samples:

sample_1: ShK-192 3.0 mM; H2O 90%; D2O 10%; sodium phosphate 10 mM

sample_2: ShK-192 3.0 mM; D2O 100%; sodium phosphate 10 mM; sodium acetate 10 mM

sample_conditions_1: ionic strength: 10 mM; pH: 4.79; pressure: 1 atm; temperature: 293 K

sample_conditions_2: ionic strength: 10 mM; pH: 4.1; pressure: 1 bar; temperature: 278 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-15N HSQC	sample_1	isotropic	sample_conditions_1
2D 1H-13C HSQC	sample_1	isotropic	sample_conditions_1
2D 1H-1H TOCSY	sample_1	isotropic	sample_conditions_1
2D 1H-1H TOCSY	sample_2	isotropic	sample_conditions_2
2D 1H-13C HSQC	sample_2	isotropic	sample_conditions_2
2D 1H-1H COSY	sample_1	isotropic	sample_conditions_1
2D 1H-1H NOESY	sample_1	isotropic	sample_conditions_1
2D 1H-1H NOESY	sample_2	isotropic	sample_conditions_2

Software:

X-PLOR NIH, Schwieters, Kuszewski, Tjandra and Clore - chemical shift assignment, refinement

NMR spectrometers:

Bruker DRX 600 MHz
Bruker AMX 500 MHz

PDB	1ROO 2K9E 4LFQ 4LFS
DBJ	BAJ23160
SP	E2S063 P29187
AlphaFold	E2S063 P29187