BMRB Entry 30124

Name: Con-Vc11-22
Published: 2017-05-25

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PDB ID: 5kkm
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR30124
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:

Con-Vc11-22

Deposition date:

2016-06-22

Original release date:

2017-05-25

Authors:

Chittoor, B.; Krishnarjuna, B.; MacRaild, C.; Robinson, S.

Citation:

Citation: Chittoor, Balasubramanyam; Krishnarjuna, Bankala; Morales, Rodrigo; MacRaild, Christopher; Sadek, Maiada; Leung, Eleanor; Robinson, Samuel; Pennington, Michael; Norton, Raymond. "The Single Disulfide-Directed beta-Hairpin Fold. Dynamics, Stability, and Engineering" Biochemistry 56, 2455-2466 (2017).
PubMed: 28437072

Assembly members:

Assembly members:
O2_contryphan_Vc1 prepropeptide, polymer, 22 residues, 2484.871 Da.

Natural source:

Natural source: Common Name: Queen Victoria cone Taxonomy ID: 319920 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Conus victoriae

Experimental source:

Experimental source: Production method: recombinant technology Host organism: Escherichia coli Vector: pET32a

Entity Sequences (FASTA):

Entity Sequences (FASTA):
O2_contryphan_Vc1 prepropeptide: QWCQPGYAYNPVLGICTITL SR

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1

Data type	Count
13C chemical shifts	73
15N chemical shifts	24
1H chemical shifts	148

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 22 residues - 2484.871 Da.

1

GLN

TRP

CYS

GLN

PRO

GLY

TYR

ALA

TYR

ASN

2

PRO

VAL

LEU

GLY

ILE

CYS

THR

ILE

THR

LEU

3

SER

ARG

Samples:

sample_1: Con-Vc1R 500 ± 0.2 uM; H2O 93%; D2O 7%

sample_conditions_1: ionic strength: 0 mM; pH: 4.0; pressure: 1 atm; temperature: 293 K

Experiments:

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

Software:

Analysis v2.1.5, CCPN - chemical shift assignment, peak picking

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

CYANA v3.0, Guntert, Mumenthaler and Wuthrich - structure calculation

NMR spectrometers:

Bruker Avance 600 MHz

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