BMRB Entry 51796

Name: Backbone 1H, 13C and 15N chemical shift assignments of human S100A6
Published: 2023-07-10

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR51796

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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 1H, 13C and 15N chemical shift assignments of human S100A6

Deposition date:

2023-01-23

Original release date:

2023-07-10

Authors:

Shihora, Aman; Elias, Ruben; Deshmukh, Lalit

Citation:

Citation: Shihora, Aman; Elias, Ruben; Hammond, R.; Ghirlando, Rodolfo; Deshmukh, Lalit. "ALS Variants of Annexin A11's Proline-Rich Domain Impair Its S100A6-Mediated Fibril Dissolution" ACS Chem. Neurosci. 14, 2583-2589 (2023).
PubMed: 37433222

Assembly members:

Assembly members:
entity_1, polymer, . residues, Formula weight is not available
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: pET11a

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: MACPLDQAIGLLVAIFHKYS GREGDKHTLSKKELKELIQK ELTIGSKLQDAEIARLMEDL DRNKDQEVNFQEYVTFLGAL ALIYNEALKG

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1

Data type	Count
13C chemical shifts	240
15N chemical shifts	76
1H chemical shifts	76

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	S100A6	1
2	CA, ion 1	2
3	CA, ion 2	2

Entities:

Entity 1, S100A6 - Formula weight is not available

1	MET	ALA	CYS	PRO	LEU	ASP	GLN	ALA	ILE	GLY
2	LEU	LEU	VAL	ALA	ILE	PHE	HIS	LYS	TYR	SER
3	GLY	ARG	GLU	GLY	ASP	LYS	HIS	THR	LEU	SER
4	LYS	LYS	GLU	LEU	LYS	GLU	LEU	ILE	GLN	LYS
5	GLU	LEU	THR	ILE	GLY	SER	LYS	LEU	GLN	ASP
6	ALA	GLU	ILE	ALA	ARG	LEU	MET	GLU	ASP	LEU
7	ASP	ARG	ASN	LYS	ASP	GLN	GLU	VAL	ASN	PHE
8	GLN	GLU	TYR	VAL	THR	PHE	LEU	GLY	ALA	LEU
9	ALA	LEU	ILE	TYR	ASN	GLU	ALA	LEU	LYS	GLY

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

1

CA

Samples:

sample_1: S100A6(calcyclin), [U-100% 13C; U-100% 15N], 1 mM; D2O, [U-100% 2H], 7%; calcium 5 mM; HEPES 25 mM; TCEP 1 mM

sample_conditions_1: ionic strength: 0 M; pH: 7; pressure: 1 atm; temperature: 303 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-15N TROSY	sample_1	isotropic	sample_conditions_1
3D HN(CA)CO	sample_1	isotropic	sample_conditions_1
3D HNCACB	sample_1	isotropic	sample_conditions_1
3D C(CO)NH	sample_1	isotropic	sample_conditions_1
2D 1H-15N TROSY	sample_1	isotropic	sample_conditions_1

Software:

CcpNMR - chemical shift assignment, data analysis

NMR spectrometers:

Bruker AVANCE NEO 800 MHz
Bruker Avance 600 MHz

1	MET	ALA	CYS	PRO	LEU	ASP	GLN	ALA	ILE	GLY
2	LEU	LEU	VAL	ALA	ILE	PHE	HIS	LYS	TYR	SER
3	GLY	ARG	GLU	GLY	ASP	LYS	HIS	THR	LEU	SER
4	LYS	LYS	GLU	LEU	LYS	GLU	LEU	ILE	GLN	LYS
5	GLU	LEU	THR	ILE	GLY	SER	LYS	LEU	GLN	ASP
6	ALA	GLU	ILE	ALA	ARG	LEU	MET	GLU	ASP	LEU
7	ASP	ARG	ASN	LYS	ASP	GLN	GLU	VAL	ASN	PHE
8	GLN	GLU	TYR	VAL	THR	PHE	LEU	GLY	ALA	LEU
9	ALA	LEU	ILE	TYR	ASN	GLU	ALA	LEU	LYS	GLY

1	MET	ALA	CYS	PRO	LEU	ASP	GLN	ALA	ILE	GLY
2	LEU	LEU	VAL	ALA	ILE	PHE	HIS	LYS	TYR	SER
3	GLY	ARG	GLU	GLY	ASP	LYS	HIS	THR	LEU	SER
4	LYS	LYS	GLU	LEU	LYS	GLU	LEU	ILE	GLN	LYS
5	GLU	LEU	THR	ILE	GLY	SER	LYS	LEU	GLN	ASP
6	ALA	GLU	ILE	ALA	ARG	LEU	MET	GLU	ASP	LEU
7	ASP	ARG	ASN	LYS	ASP	GLN	GLU	VAL	ASN	PHE
8	GLN	GLU	TYR	VAL	THR	PHE	LEU	GLY	ALA	LEU
9	ALA	LEU	ILE	TYR	ASN	GLU	ALA	LEU	LYS	GLY