BMRB Entry 6531

Name: Solution structure of Calcium-S100A13 (minimized mean structure)
Published: 2006-02-22

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PDB ID: 1yut
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_anomalous, AVS_full, LACS
BMRB Entry DOI: doi:10.13018/BMR6531
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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title:

Solution structure of Calcium-S100A13 (minimized mean structure)

Deposition date:

2005-03-03

Original release date:

2006-02-22

Authors:

Arnesano, F.; Banci, L.; Bertini, I.; Fantoni, A.; Tenori, L.; Viezzoli, M.

Citation:

Citation: Arnesano, F.; Banci, L.; Bertini, I.; Fantoni, A.; Tenori, L.; Viezzoli, M.. "Structural interplay between calcium(II) and copper(II) binding to S100A13 protein." Angew. Chem. Int. Ed. Engl. 44, 6341-6344 (2005).
PubMed: 16145699

Assembly members:

Assembly members:
S100 calcium-binding protein A13, polymer, 98 residues, Formula weight is not available
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

Entity Sequences (FASTA):

Entity Sequences (FASTA):
S100 calcium-binding protein A13: MAAEPLTELEESIETVVTTF FTFARQEGRKDSLSVNEFKE LVTQQLPHLLKDVGSLDEKM KSLDVNQDSELKFNEYWRLI GELAKEIRKKKDLKIRKK

Data sets:

assigned_chemical_shifts
- chemical_shift_set_1

Data type	Count
1H chemical shifts	636
13C chemical shifts	406
15N chemical shifts	95

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	S100 calcium-binding protein A13 chain A	1
2	S100 calcium-binding protein A13 chain B	1
3	CALCIUM (II) ION 1	2
4	CALCIUM (II) ION 2	2
5	CALCIUM (II) ION 3	2
6	CALCIUM (II) ION 4	2

Entities:

Entity 1, S100 calcium-binding protein A13 chain A 98 residues - Formula weight is not available

1

MET

ALA

GLU

PRO

LEU

THR

GLU

LEU

GLU

2

GLU

SER

ILE

GLU

THR

VAL

THR

PHE

3

PHE

THR

PHE

ALA

ARG

GLN

GLU

GLY

ARG

LYS

4

ASP

SER

LEU

SER

VAL

ASN

GLU

PHE

LYS

GLU

5

LEU

VAL

THR

GLN

LEU

PRO

HIS

LEU

6

LYS

ASP

VAL

GLY

SER

LEU

ASP

GLU

LYS

MET

7

LYS

SER

LEU

ASP

VAL

ASN

GLN

ASP

SER

GLU

8

LEU

LYS

PHE

ASN

GLU

TYR

TRP

ARG

LEU

ILE

9

GLY

GLU

LEU

ALA

LYS

GLU

ILE

ARG

LYS

10

LYS

ASP

LEU

LYS

ILE

ARG

LYS

Entity 2, CALCIUM (II) ION 1 - Ca - 40.078 Da.

1

CA

Samples:

sample_1: S100 calcium-binding protein A13, [U-13C; U-15N], 1.5 mM; sodium acetate buffer 20 mM; D2O 10%

sample_cond_1: pH: 5.6; temperature: 298 K; ionic strength: 20 mM; pressure: 1 atm

Experiments:

Name	Sample	Sample state	Sample conditions
3D 15N-separated NOESY	sample_1	not available	sample_cond_1
3D 13C-separated NOESY	sample_1	not available	sample_cond_1
HNHA	sample_1	not available	sample_cond_1

Software:

DYANA v1.5 - structure solution

AMBER v6 - refinement

NMR spectrometers:

Bruker AVANCE 800 MHz

SWISS-PROT	Q99584
REF	NP_005970 NP_001019384 NP_001019383 NP_001019382 NP_001019381
GenBank	AAP36320 AAP35370 AAH70291 AAH68064 AAH00632
EMBL	CAI14760 CAG46946 CAA68188
PDB	2H2K 2EGD 1YUU 1YUT 1YUS 1YUR
BMRB	6532