BMRB Entry 4856

Name: Structural Insight into Human Zn(2+)-bound S100A2 from NMR and Homology Modeling
Published: 2002-01-23

Chem Shift validation: AVS_full, LACS
BMRB Entry DOI: doi:10.13018/BMR4856

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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:

Structural Insight into Human Zn(2+)-bound S100A2 from NMR and Homology Modeling

Deposition date:

2000-10-13

Original release date:

2002-01-23

Authors:

Randazzo, Antonio; Chazin, Walter

Citation:

Citation: Randazzo, Antonio; Acklin, Christian; Schafer, Beat; Heizmann, Claus; Chazin, Walter. "Structural Insight into Human Zn(2+)-bound S100A2 from NMR and Homology Modeling" Biochem. Biophys. Res. Commun. 288, 462-467 (2001).
PubMed: 11606065

Assembly members:

Assembly members:
Calcium Binding Protein, polymer, 97 residues, Formula weight is not available
ZN, non-polymer, 65.409 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):
Calcium Binding Protein: MCSSLEQALAVLVTTFHKYS CQEGDKFKLSKGEMKELLHK ELPSFVGEKVDEEGLKKLMG SLDENSDQQVDFQEYAVFLA LITVMCNDFFQGCPDRP

Data sets:

assigned_chemical_shifts
- shift_set_major
- shift_set_minor

Data type	Count
13C chemical shifts	402
15N chemical shifts	170
1H chemical shifts	834

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	S100A2 subunit A	1
2	S100A2 subunit B	1
3	ZN-1	2
4	ZN-2	2

Entities:

Entity 1, S100A2 subunit A 97 residues - Formula weight is not available

1

MET

CYS

SER

LEU

GLU

GLN

ALA

LEU

ALA

2

VAL

LEU

VAL

THR

PHE

HIS

LYS

TYR

SER

3

CYS

GLN

GLU

GLY

ASP

LYS

PHE

LYS

LEU

SER

4

LYS

GLY

GLU

MET

LYS

GLU

LEU

HIS

LYS

5

GLU

LEU

PRO

SER

PHE

VAL

GLY

GLU

LYS

VAL

6

ASP

GLU

GLY

LEU

LYS

LEU

MET

GLY

7

SER

LEU

ASP

GLU

ASN

SER

ASP

GLN

VAL

8

ASP

PHE

GLN

GLU

TYR

ALA

VAL

PHE

LEU

ALA

9

LEU

ILE

THR

VAL

MET

CYS

ASN

ASP

PHE

10

GLN

GLY

CYS

PRO

ASP

ARG

PRO

Entity 2, ZN-1 - Zn - 65.409 Da.

1

ZN

Samples:

sample_1: Calcium Binding Protein, [U-95% 13C; U-90% 15N], 0.5 – 1.5 mM

sample_2: Calcium Binding Protein, [U-90% 15N], 0.5 – 1.5 mM

cond1: pH: 7.2; temperature: 300 K

Experiments:

Name	Sample	Sample state	Sample conditions
HNCA	not available	not available	cond1
HNCACB	not available	not available	cond1
CBCA(CO)NH	not available	not available	cond1
15N-HSQC	not available	not available	cond1
13C-HSQC	not available	not available	cond1
C(CC-CO)NH-TOCSY	not available	not available	cond1
H(CC-CO)NH-TOCSY	not available	not available	cond1
HBHA(CBCACO)NH	not available	not available	cond1
{1H}-15N NOE	not available	not available	cond1
NOESY-15N HSQC	not available	not available	cond1
TOCSY-15N HSQC	not available	not available	cond1

Software:

FELIX v98 -

NMR spectrometers:

Bruker DRX 600 MHz
Varian INOVA 800 MHz

PDB	4DUQ
EMBL	CAA69033
GB	AAH02829 AAI05788 AIC49664 EAW53305
REF	NP_005969 XP_001110911 XP_001110950 XP_001139314 XP_001139552
SP	P29034
AlphaFold	P29034