BMRB Entry 5113

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PDB ID: 1jlo
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR5113
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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:

High-resolution Structures for the Psi-conotoxins Indicate Differences in Disulfide Bridge Dynamics

Deposition date:

2001-08-15

Original release date:

2008-07-17

Authors:

Van Wagoner, R.; Ireland, C.

Citation:

Citation: Van Wagoner, R.; Ireland, C.. "An Improved Solution Structure for Psi-conotoxin Piiie" Biochemistry 42, 6347-6352 (2003).
PubMed: 12767215

Assembly members:

Assembly members:
psi-conotoxin, polymer, 24 residues, Formula weight is not available

Natural source:

Natural source: Common Name: purple cone Taxonomy ID: 41690 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Conus purpurascens

Experimental source:

Experimental source: Production method: chemical synthesis

Entity Sequences (FASTA):

Entity Sequences (FASTA):
psi-conotoxin: HXXCCLYGKCRRYXGCSSAS CCQX

Data sets:

assigned_chemical_shifts
- chemical_shift_set_1

Data type	Count
1H chemical shifts	136

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	psi-conotoxin PIIIE	1

Entities:

Entity 1, psi-conotoxin PIIIE 24 residues - Formula weight is not available

1

HIS

HYP

CYS

LEU

TYR

GLY

LYS

CYS

2

ARG

TYR

HYP

GLY

CYS

SER

ALA

SER

3

CYS

GLN

AAR

Samples:

sample_1: psi-conotoxin, [U-13CB]-Cys4,Cys21, 16 mM; TFA 16 mM; H2O 90%; D2O 10%

sample_2: psi-conotoxin, [U-13CB]-Cys4,Cys21, 16 mM; D2O 100%

sample_cond_1: ionic strength: 16 mM; pH: 3.48; pressure: 1 atm; temperature: 277 K

sample_cond_2: ionic strength: 16 mM; pH: 3.48; pressure: 1 atm; temperature: 295 K

Experiments:

Name	Sample	Sample state	Sample conditions
3D 13C-separated NOESY	not available	not available	not available
DQF-COSY	not available	not available	not available
Half-filtered PE-COSY	not available	not available	not available
Double half-filtered 2D NOESY	not available	not available	not available

Software:

VNMR v6.1B - collection

FELIX v97.0 - processing

IRMA v97.0 - iterative matrix relaxation

DGII v97.0 - structure solution

DISCOVER v2.98 - structure solution

NMR spectrometers:

Varian UNITY 600 MHz