BMRB Entry 26946

Name: Backbone and Side Chain Chemical Shift Assignments for C-terminal truncated S100A4
Published: 2017-05-23

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR26946

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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 C-terminal truncated S100A4

Deposition date:

2016-11-17

Original release date:

2017-05-23

Authors:

Palfy, Gyula; Bodor, Andrea

Citation:

Citation: Biri-Kovacs, Beata; Kiss, Bence; Vadaszi, Henrietta; Gogl, Gergo; Palfy, Gyula; Torok, Gyorgy; Homolya, Laszlo; Bodor, Andrea; Nyitray, Laszlo. "Ezrin interacts with S100A4 via both its N- and C-terminal domains" PLoS ONE 12, e0177489-e0177489 (2017).
PubMed: 28493957

Assembly members:

Assembly members:
S100A4d9, polymer, 95 residues, 10884.45 Da.
entity_CA, non-polymer, 40.078 Da.

Natural source:

Natural source: Common Name: E. coli Taxonomy ID: 562 Superkingdom: Bacteria Kingdom: not available Genus/species: Escherichia coli

Experimental source:

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

Entity Sequences (FASTA):

Entity Sequences (FASTA):
S100A4d9: GSHMACPLEKALDVMVSTFH KYSGKEGDKFKLNKSELKEL LTRELPSFLGKRTDEAAFQK LMSNLDSNRDNEVDFQEYCV FLSCIAMMCNEFFEG

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
15N chemical shifts	88
1H chemical shifts	517

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	S100A4d9, 1	1
2	S100A4d9, 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, S100A4d9, 1 95 residues - 10884.45 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

PHE

GLU

GLY

Entity 2, CALCIUM ION, 1 - Ca - 40.078 Da.

1

CA

Samples:

sample_1: S100A4d9, [U-100% 15N], 0.55 mM; MES 20 mM; NaCl 150 mM; CaCl2 10 mM; TCEP 5 mM; NaN3 3 mM; D2O, [U-100% 2H], 50 uL; DSS 5 uL

sample_conditions_1: ionic strength: 0.17 M; pH: 6; pressure: 1 atm; temperature: 300 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-15N HSQC	sample_1	isotropic	sample_conditions_1
3D 1H-15N NOESY	sample_1	isotropic	sample_conditions_1
3D 1H-15N TOCSY	sample_1	isotropic	sample_conditions_1

Software:

TOPSPIN, Bruker Biospin - collection

CARA, Keller and Wuthrich - chemical shift assignment

SPARKY, Goddard - chemical shift assignment

NMR spectrometers:

Bruker Avance III 700 MHz

UNP	P26447
AlphaFold	Q6ICP8