BMRB Entry 4105

Chem Shift validation: AVS_full, LACS
BMRB Entry DOI: doi:10.13018/BMR4105

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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:

1H, 13C, and 15N Resonance Assignments for Reduced Calcium-Bound S100B from Rat

Deposition date:

1998-02-03

Original release date:

1999-03-22

Authors:

Drohat, Alexander; Baldisseri, Donna; Rustandi, Richard; Weber, David

Citation:

Citation: Drohat, Alexander; Baldisseri, Donna; Rustandi, Richard; Weber, David. "Solution Structure of Calcium-Bound S100B(Beta Beta) as Determined by Nuclear Magnetic Resonance Spectroscopy" Biochemistry 37, 1951-1960 (1998).

Assembly members:

Assembly members:
S100B, polymer, 92 residues, 21000 Da.
CALCIUM ION, non-polymer, 40.078 Da.

Natural source:

Natural source: Common Name: rat Taxonomy ID: 10116 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Rattus norvegicus

Experimental source:

Experimental source: Production method: recombinant technology Host organism: Escherichia coli Vector: pET11b

Entity Sequences (FASTA):

Entity Sequences (FASTA):
S100B: MSELEKAMVALIDVFHQYSG REGDKHKLKKSELKELINNE LSHFLEEIKEQEVVDKVMET LDEDGDGECDFQEFMAFVSM VTTACHEFFEHE

Data sets:

assigned_chemical_shifts
- chemical_shift_assignment_one

Data type	Count
13C chemical shifts	314
15N chemical shifts	88
1H chemical shifts	627

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	S100B_subunit_1	1
2	S100B-subunit_2	1
3	Ca2+_1	2
4	Ca2+_2	2

Entities:

Entity 1, S100B_subunit_1 92 residues - 21000 Da.

1

MET

SER

GLU

LEU

GLU

LYS

ALA

MET

VAL

ALA

2

LEU

ILE

ASP

VAL

PHE

HIS

GLN

TYR

SER

GLY

3

ARG

GLU

GLY

ASP

LYS

HIS

LYS

LEU

LYS

4

SER

GLU

LEU

LYS

GLU

LEU

ILE

ASN

GLU

5

LEU

SER

HIS

PHE

LEU

GLU

ILE

LYS

GLU

6

GLN

GLU

VAL

ASP

LYS

VAL

MET

GLU

THR

7

LEU

ASP

GLU

ASP

GLY

ASP

GLY

GLU

CYS

ASP

8

PHE

GLN

GLU

PHE

MET

ALA

PHE

VAL

SER

MET

9

VAL

THR

ALA

CYS

HIS

GLU

PHE

GLU

10

HIS

GLU

Entity 2, Ca2+_1 - Ca - 40.078 Da.

1

CA

Samples:

sample_one: S100B, [U-15N], 1.5 mM; calcium_chloride 6.1 mM; EDTA 0.1 mM; sodium_azide 0.34 mM; dithiothreitol 5 mM; d11-Tris-HCl6 – 10 mM; sodium_chloride17 – 20 mM; D2O5 – 100%

sample_two: S100B, [U-13C;U-15N], 1.5 mM; calcium_chloride 6.1 mM; EDTA 0.1 mM; sodium_azide 0.34 mM; dithiothreitol 5 mM; d11-Tris-HCl6 – 10 mM; sodium_chloride17 – 20 mM; D2O5 – 100%

sample_conditions_one: ionic strength: 25.0 mM; pH: 6.5 na; temperature: 310 K

Experiments:

Name	Sample	Sample state	Sample conditions
not available	not available	not available	sample_conditions_one

Software:

No software information available

NMR spectrometers:

unknown unknown 0 MHz

BMRB	15923 4001 4099 4702
PDB	1B4C 1DT7 1MQ1 1MWN 1QLK 1SYM 1UWO 1XYD 2H61 2K7O 2M49 2PRU 3CZT 3D0Y 3D10 3HCM 4XYN 5CSF 5CSI 5CSJ 5CSN
DBJ	BAB43945 BAE22214 BAE22413 BAE36647 BAE88979
EMBL	CAA25567 CAG46920
GB	AAA03075 AAA42096 AAA60367 AAH01766 AAH61178
PRF	2003367B
REF	NP_001076199 NP_001233735 NP_001247455 NP_001270589 NP_006263
SP	P04271 P04631 P50114 Q6YNR6
AlphaFold	P04271 P04631 P50114 Q6YNR6