BMRB Entry 25501

Name: Backbone chemical shift assignments for the folded/unfolded drkN SH3 protein at pH 7.2
Published: 2015-03-23

Chem Shift validation: AVS_full, LACS
BMRB Entry DOI: doi:10.13018/BMR25501

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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: Backbone chemical shift assignments for the folded/unfolded drkN SH3 protein at pH 7.2 PubMed: 26195753

Deposition date: 2015-02-23 Original release date: 2015-03-23

Authors: Lee, Jung Ho; Zhang, Dongyu; Hughes, Christopher; Okuno, Yusuke; Sekhar, Ashok; Cavagnero, Silvia

Citation: Lee, Jung Ho; Zhang, Dongyu; Hughes, Christopher; Okuno, Yusuke; Sekhar, Ashok; Cavagnero, Silvia. "Heterogeneous binding of the SH3 client protein to the DnaK molecular chaperone" Proc. Natl. Acad. Sci. U. S. A. 112, 4206-4215 (2015).

Assembly members:
drkN_SH3, polymer, 59 residues, Formula weight is not available

Natural source: Common Name: fruit fly Taxonomy ID: 7227 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Drosophila melanogaster

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

Entity Sequences (FASTA):
drkN_SH3: MEAIAKHDFSATADDELSFR KTQILKILNMEDDSNWYRAE LDGKEGLIPSNYIEMKNHD

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_drkN_SH3_folded
- assigned_chem_shift_list_drkN_SH3_unfolded

Data type	Count
13C chemical shifts	293
15N chemical shifts	110
1H chemical shifts	110

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	drkN SH3, native	1
2	drkN SH3, unfolded	1

Entities:

Entity 1, drkN SH3, native 59 residues - Formula weight is not available

1

MET

GLU

ALA

ILE

ALA

LYS

HIS

ASP

PHE

SER

2

ALA

THR

ALA

ASP

GLU

LEU

SER

PHE

ARG

3

LYS

THR

GLN

ILE

LEU

LYS

ILE

LEU

ASN

MET

4

GLU

ASP

SER

ASN

TRP

TYR

ARG

ALA

GLU

5

LEU

ASP

GLY

LYS

GLU

GLY

LEU

ILE

PRO

SER

6

ASN

TYR

ILE

GLU

MET

LYS

ASN

HIS

ASP

Samples:

sample_1: drkN SH3, [U-99% 13C; U-99% 15N], 0.3 mM; TRIS 50 mM; MgCl2 5 mM; KCl 50 mM; H2O 95%; D2O 5%

sample_2: drkN SH3, [U-99% 13C; U-99% 15N], 0.3 mM; TRIS 50 mM; MgCl2 5 mM; KCl 50 mM; H2O 95%; D2O 5%

sample_condition: pH: 7.2; temperature: 298 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-15N HSQC 1	sample_1	isotropic	sample_condition
3D CBCA(CO)NH 1	sample_1	isotropic	sample_condition
3D HNCACB 1	sample_1	isotropic	sample_condition
3D HNCO 1	sample_1	isotropic	sample_condition
3D (HCA)CO(CA)NH 1	sample_1	isotropic	sample_condition
2D 1H-15N HSQC 2	sample_2	isotropic	sample_condition
3D CBCA(CO)NH 2	sample_2	isotropic	sample_condition
3D HNCACB 2	sample_2	isotropic	sample_condition
3D HNCO 2	sample_2	isotropic	sample_condition
3D (HCA)CO(CA)NH 2	sample_2	isotropic	sample_condition

Software:

NMRView, Johnson, One Moon Scientific - chemical shift assignment

NMR spectrometers:

Agilent INOVA 600 MHz

Download simulated HSQC data in one of the following formats:
CSV: Backbone or all simulated shifts
SPARKY: Backbone or all simulated shifts