BMRB Entry 51066

Name: Assignment of S100A8/S100A9 in Human Calprotectin in complex with Ca(II) Ions
Published: 2021-11-21

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR51066

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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:

Assignment of S100A8/S100A9 in Human Calprotectin in complex with Ca(II) Ions

Deposition date:

2021-08-25

Original release date:

2021-11-21

Authors:

Silvers, Robert; Stephan, Jules; Griffin, Robert; Nolan, Elizabeth

Citation:

Citation: Silvers, Robert; Stephan, Jules; Griffin, Robert; Nolan, Elizabeth. "Molecular Basis of Ca(II)-Induced Tetramerization and Transition-Metal Sequestration in Human Calprotectin" J. Am. Chem. Soc. 143, 18073-18090 (2021).
PubMed: 34699194

Assembly members:

Assembly members:
entity_1, polymer, 93 residues, 10833.46 Da.
entity_2, polymer, 114 residues, 13094.74 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: pET41a

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: MLTELEKALNSIIDVYHKYS LIKGNFHAVYRDDLKKLLET ESPQYIRKKGADVWFKELDK NTDGAVNFQEFLILVIKMGV AAHKKSHEESHKE
entity_2: MTSKMSQLERNIETIINTFH QYSVKLGHPDTLNQGEFKEL VRKDLQNFLKKENKNEKVIE HIMEDLDTNADKQLSFEEFI MLMARLTWASHEKMHEGDEG PGHHHKPGLGEGTP

Data sets:

assigned_chemical_shifts
heteronucl_NOEs
- heteronucl_NOEs_1
- heteronucl_NOEs_2
heteronucl_T1_relaxation
- heteronucl_T1_relaxation_1
- heteronucl_T1_relaxation_2
heteronucl_T2_relaxation
- heteronucl_T2_relaxation_1
- heteronucl_T2_relaxation_2

Data type	Count
13C chemical shifts	460
15N chemical shifts	174
1H chemical shifts	174
T1 relaxation values	160
T2 relaxation values	156
heteronuclear NOE values	155

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	S100A8	1
2	S100A9	2
3	Ca, 1	3
4	Ca, 2	3
5	Ca, 3	3
6	Ca, 4	3

Entities:

Entity 1, S100A8 93 residues - 10833.46 Da.

1

MET

LEU

THR

GLU

LEU

GLU

LYS

ALA

LEU

ASN

2

SER

ILE

ASP

VAL

TYR

HIS

LYS

TYR

SER

3

LEU

ILE

LYS

GLY

ASN

PHE

HIS

ALA

VAL

TYR

4

ARG

ASP

LEU

LYS

LEU

GLU

THR

5

GLU

SER

PRO

GLN

TYR

ILE

ARG

LYS

GLY

6

ALA

ASP

VAL

TRP

PHE

LYS

GLU

LEU

ASP

LYS

7

ASN

THR

ASP

GLY

ALA

VAL

ASN

PHE

GLN

GLU

8

PHE

LEU

ILE

LEU

VAL

ILE

LYS

MET

GLY

VAL

9

ALA

HIS

LYS

SER

HIS

GLU

SER

10

HIS

LYS

GLU

Entity 2, S100A9 114 residues - 13094.74 Da.

1

MET

THR

SER

LYS

MET

SER

GLN

LEU

GLU

ARG

2

ASN

ILE

GLU

THR

ILE

ASN

THR

PHE

HIS

3

GLN

TYR

SER

VAL

LYS

LEU

GLY

HIS

PRO

ASP

4

THR

LEU

ASN

GLN

GLY

GLU

PHE

LYS

GLU

LEU

5

VAL

ARG

LYS

ASP

LEU

GLN

ASN

PHE

LEU

LYS

6

LYS

GLU

ASN

LYS

ASN

GLU

LYS

VAL

ILE

GLU

7

HIS

ILE

MET

GLU

ASP

LEU

ASP

THR

ASN

ALA

8

ASP

LYS

GLN

LEU

SER

PHE

GLU

PHE

ILE

9

MET

LEU

MET

ALA

ARG

LEU

THR

TRP

ALA

SER

10

HIS

GLU

LYS

MET

HIS

GLU

GLY

ASP

GLU

GLY

11

PRO

GLY

HIS

LYS

PRO

GLY

LEU

GLY

12

GLU

GLY

THR

PRO

Entity 3, Ca, 1 - Ca - 40.078 Da.

1

CA

Samples:

sample_1: S100A8, [U-98% 15N], 500 ± 10 uM; S100A9 500 ± 10 uM; HEPES 10 ± 0.2 mM; sodium chloride 10 ± 0.2 mM; DSS 5 ± 0.1 uM

sample_2: S100A9, [U-98% 15N], 500 ± 10 uM; S100A8 500 ± 10 uM; HEPES 10 ± 0.2 mM; sodium chloride 10 ± 0.2 mM; DSS 5 ± 0.1 uM

sample_3: S100A8, [U-98% 13C; U-98% 15N], 500 ± 10 uM; S100A9 500 ± 10 uM; HEPES 10 ± 0.2 mM; sodium chloride 10 ± 0.2 mM

sample_4: S100A9, [U-98% 13C; U-98% 15N], 500 ± 10 uM; S100A8 500 ± 10 uM; HEPES 10 ± 0.2 mM; sodium chloride 10 ± 0.2 mM

sample_5: S100A8, [U-90% 2H; U-98% 13C; U-98% 15N], 500 ± 10 uM; S100A9 500 ± 10 uM; HEPES 10 ± 0.2 mM; sodium chloride 10 ± 0.2 mM

sample_6: S100A9, [U-90% 2H; U-98% 13C; U-98% 15N], 500 ± 10 uM; S100A8 500 ± 10 uM; HEPES 10 ± 0.2 mM; sodium chloride 10 ± 0.2 mM

sample_7: S100A9, [U-15N]-Leu, 500 ± 10 uM; S100A8 500 ± 10 uM; HEPES 10 ± 0.2 mM; sodium chloride 10 ± 0.2 mM

sample_8: S100A8, [U-15N]-Ile, 500 ± 10 uM; S100A9 500 ± 10 uM; HEPES 10 ± 0.2 mM; sodium chloride 10 ± 0.2 mM

sample_9: S100A9, [U-15N]-Ile, 500 ± 10 uM; S100A8 500 ± 10 uM; HEPES 10 ± 0.2 mM; sodium chloride 10 ± 0.2 mM

sample_10: S100A8, [U-15N]-Phe, 500 ± 10 uM; S100A9 500 ± 10 uM; HEPES 10 ± 0.2 mM; sodium chloride 10 ± 0.2 mM

sample_11: S100A9, [U-15N]-Phe, 500 ± 10 uM; S100A8 500 ± 10 uM; HEPES 10 ± 0.2 mM; sodium chloride 10 ± 0.2 mM

sample_12: S100A8, [U-15N]-Val, 500 ± 10 uM; S100A9 500 ± 10 uM; HEPES 10 ± 0.2 mM; sodium chloride 10 ± 0.2 mM

sample_13: S100A9, [U-15N]-Val, 500 ± 10 uM; S100A8 500 ± 10 uM; HEPES 10 ± 0.2 mM; sodium chloride 10 ± 0.2 mM

sample_conditions_1: ionic strength: 30 mM; pH: 7.0; pressure: 1 atm; temperature: 298 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-15N HSQC	sample_1	isotropic	sample_conditions_1
2D 1H-15N HSQC	sample_10	isotropic	sample_conditions_1
2D 1H-15N HSQC	sample_12	isotropic	sample_conditions_1
2D 1H-15N HSQC	sample_8	isotropic	sample_conditions_1
2D 1H-15N TROSY	sample_5	isotropic	sample_conditions_1
2D H(N)CACB	sample_3	isotropic	sample_conditions_1
2D H(N)CO	sample_3	isotropic	sample_conditions_1
2D H(N)CACB	sample_5	isotropic	sample_conditions_1
2D H(N)CO	sample_5	isotropic	sample_conditions_1
2D 1H-15N HSQC	sample_2	isotropic	sample_conditions_1
2D 1H-15N HSQC	sample_13	isotropic	sample_conditions_1
2D 1H-15N HSQC	sample_11	isotropic	sample_conditions_1
2D 1H-15N HSQC	sample_9	isotropic	sample_conditions_1
2D 1H-15N HSQC	sample_7	isotropic	sample_conditions_1
2D 1H-15N TROSY	sample_6	isotropic	sample_conditions_1
3D HNCACB	sample_6	isotropic	sample_conditions_1
3D HNCO	sample_6	isotropic	sample_conditions_1
T2/R2 relaxation	sample_2	isotropic	sample_conditions_1
T1/R1 relaxation	sample_2	isotropic	sample_conditions_1
1H-15N hetNOE	sample_2	isotropic	sample_conditions_1

Software:

TOPSPIN v3 - collection, processing

SPARKY v3.1 - chemical shift assignment, data analysis, peak picking

TALOS-N - data analysis

RNMR - collection

NMRPipe - processing

NMR spectrometers:

Bruker Avance 600.5 MHz
Bruker Avance 900.1 MHz
Home-built N/A 590.9 MHz

SP	P05109 P06702
AlphaFold	Q9UCM6 Q9UCJ1