BMRB Entry 25136

Name: Backbone and Side Chain Chemical Shift Assignments for S100A4dC
Published: 2016-08-19

Chem Shift validation: AVS_full, LACS
BMRB Entry DOI: doi:10.13018/BMR25136

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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 and Side Chain Chemical Shift Assignments for S100A4dC

Deposition date:

2014-08-08

Original release date:

2016-08-19

Authors:

Bodor, Andrea; Palfy, Gyula; Kiss, Bence; Nyitray, Laszlo

Citation:

Citation: Palfy, Gyula; Kiss, Bence; Nyitray, Laszlo; Bodor, Andrea. "Multilevel Changes in Protein Dynamics upon Complex Formation of the Calcium-Loaded S100A4 with a Nonmuscle Myosin IIA Tail Fragment" Chembiochem 17, 1829-1838 (2016).
PubMed: 27418229

Assembly members:

Assembly members:
S100A4dC, polymer, 91 residues, 10403.9 Da.
entity_CA, non-polymer, 40.078 Da.

Natural source:

Natural source: Common Name: Human Taxonomy ID: 9606 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Homo sapiens

Experimental source:

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

Entity Sequences (FASTA):

Entity Sequences (FASTA):
S100A4dC: GSHMACPLEKALDVMVSTFH KYSGKEGDKFKLNKSELKEL LTRELPSFLGKRTDEAAFQK LMSNLDSNRDNEVDFQEYCV FLSCIAMMCNE

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
13C chemical shifts	298
15N chemical shifts	87
1H chemical shifts	87

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	S100A4dC, 1	1
2	S100A4dC, 2	1
3	Calcium ion, 1	2
4	Calcium ion, 2	2
5	Calcium ion, 3	2
6	Calcium ion, 4	2

Entities:

Entity 1, S100A4dC, 1 91 residues - 10403.9 Da.

1

GLY

SER

HIS

MET

ALA

CYS

PRO

LEU

GLU

LYS

2

ALA

LEU

ASP

VAL

MET

VAL

SER

THR

PHE

HIS

3

LYS

TYR

SER

GLY

LYS

GLU

GLY

ASP

LYS

PHE

4

LYS

LEU

ASN

LYS

SER

GLU

LEU

LYS

GLU

LEU

5

LEU

THR

ARG

GLU

LEU

PRO

SER

PHE

LEU

GLY

6

LYS

ARG

THR

ASP

GLU

ALA

PHE

GLN

LYS

7

LEU

MET

SER

ASN

LEU

ASP

SER

ASN

ARG

ASP

8

ASN

GLU

VAL

ASP

PHE

GLN

GLU

TYR

CYS

VAL

9

PHE

LEU

SER

CYS

ILE

ALA

MET

CYS

ASN

10

GLU

Entity 2, Calcium ion, 1 - Ca - 40.078 Da.

1

CA

Samples:

sample_1: S100A4dC, [U-100% 13C; U-100% 15N], 1 mM; CaCl2 10 mM; MES 20 mM; NaCl 20 mM; TCEP 5 mM; DSS 5 uL; D2O, [U-100% 2H], 10%

sample_conditions_1: ionic strength: 0.060 M; pH: 5.4; pressure: 1 atm; temperature: 300 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-15N HSQC	sample_1	isotropic	sample_conditions_1
3D HNCA	sample_1	isotropic	sample_conditions_1
3D HN(CO)CA	sample_1	isotropic	sample_conditions_1
3D CC(CO)NH	sample_1	isotropic	sample_conditions_1
3D HNCO	sample_1	isotropic	sample_conditions_1

Software:

TOPSPIN v3.0.3, Bruker Biospin - collection, processing

CARA v1.8.4.2, Keller and Wuthrich - chemical shift assignment, peak picking

NMR spectrometers:

Bruker Avance 700 MHz

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