BMRB Entry 30233

Name: ov-GRN12-34
Published: 2018-01-17

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PDB ID: 5ujh
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_anomalous, AVS_full
BMRB Entry DOI: doi:10.13018/BMR30233
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:

ov-GRN12-34

Deposition date:

2017-01-18

Original release date:

2018-01-17

Authors:

Bansal, P.; Smout, M.; Wilson, D.; Caceres, C.; Dastpeyman, M.; Sotillo, J.; Seifert, J.; Brindley, P.; Loukas, A.; Daly, N.

Citation:

Citation: Bansal, P.; Smout, M.; Wilson, D.; Caceres, C.; Dastpeyman, M.; Sotillo, J.; Seifert, J.; Brindley, P.; Loukas, A.; Daly, N.. "Development of a Potent Wound Healing Agent Based on the Liver Fluke Granulin Structural Fold" J. Med. Chem. 60, 4258-4266 (2017).
PubMed: 28425707

Assembly members:

Assembly members:
Granulin, polymer, 23 residues, 2457.811 Da.

Natural source:

Natural source: Common Name: flatworms Taxonomy ID: 6198 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Opisthorchis viverrini

Experimental source:

Experimental source: Production method: chemical synthesis

Entity Sequences (FASTA):

Entity Sequences (FASTA):
Granulin: CPDPVYTCRPGQTCARGLHG YGC

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1
spectral_peak_list
- spectral_peak_list_1

Data type	Count
13C chemical shifts	45
15N chemical shifts	22
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	entity_1	1

Entities:

Entity 1, entity_1 23 residues - 2457.811 Da.

1

CYS

PRO

ASP

PRO

VAL

TYR

THR

CYS

ARG

PRO

2

GLY

GLN

THR

CYS

ALA

ARG

GLY

LEU

HIS

GLY

3

TYR

GLY

CYS

Samples:

sample_1: D2O 10%; H2O 90%; ov-GRN12-34 0.5 mM

sample_conditions_1: pH: 5; pressure: 1 atm; temperature: 290 K

Experiments:

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

Software:

CYANA, Guntert, Mumenthaler and Wuthrich - structure calculation

CcpNMR, CCPN - chemical shift assignment, data analysis

TALOS, Cornilescu, Delaglio and Bax - data analysis

TOPSPIN v3.5PL6, Bruker Biospin - collection

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