BMRB Entry 4982

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR4982

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Title:
1H, 13C and 15N NMR sequence-specific resonance assignments for bovine apo-S100A1(aa) in oxidized form
Deposition date:
2001-03-29
Original release date:
2008-07-01
Authors:
Zhukov, Igor; Ejchart, Andrzej; Bierzynski, Andrzej
Citation:

Citation: Zhukov, Igor; Ejchart, Andrzej; Bierzynski, Andrzej. "Structural and motional changes induced in apo-S100A1 protein by the disulfide formation between its Cys 85 residue and beta-mercaptoethanol"  Biochemistry 47, 640-650 (2008).
PubMed: 18088104

Assembly members:

Assembly members:
bovine S100A1(aa), polymer, 94 residues, 10594.9 Da.
BME, non-polymer, 78.133 Da.

Natural source:

Natural source:   Common Name: Bovine   Taxonomy ID: 9913   Superkingdom: Eukaryota   Kingdom: Metazoa   Genus/species: Bos taurus

Experimental source:

Experimental source:   Production method: recombinant technology   Host organism: Escherichia coli   Vector: pAED4

Entity Sequences (FASTA):

Entity Sequences (FASTA):
bovine S100A1(aa): MGSELETAMETLINVFHAHS GKEGDKYKLSKKELKELLQT ELSGFLDAQKDADAVDKVMK ELDEDGDGEVDFQEYVVLVA ALTVACNNFFWENS

Data sets:
Data typeCount
1H chemical shifts638
13C chemical shifts404
15N chemical shifts103

Additional metadata:

  • Assembly
  • Samples and Experiments
  • Software
  • Spectrometers
  • Hide all

Assembly:

Entity Assembly IDEntity NameEntity ID
1S100A1 subunit 11
2S100A1 subunit 21
3MERCAPTOETHANOL2

Entities:

Entity 1, S100A1 subunit 1 94 residues - 10594.9 Da.

1   METGLYSERGLULEUGLUTHRALAMETGLU
2   THRLEUILEASNVALPHEHISALAHISSER
3   GLYLYSGLUGLYASPLYSTYRLYSLEUSER
4   LYSLYSGLULEULYSGLULEULEUGLNTHR
5   GLULEUSERGLYPHELEUASPALAGLNLYS
6   ASPALAASPALAVALASPLYSVALMETLYS
7   GLULEUASPGLUASPGLYASPGLYGLUVAL
8   ASPPHEGLNGLUTYRVALVALLEUVALALA
9   ALALEUTHRVALALACYSASNASNPHEPHE
10   TRPGLUASNSER

Entity 2, MERCAPTOETHANOL - C2 H6 O S - 78.133 Da.

1   BME

Samples:

sample_1: bovine S100A1(aa), [U-98% 13C; U-98% 15N], 1.2 mM

sample_cond_1: pH: 6.3; temperature: 308 K; ionic strength: 0.09 M

Experiments:

NameSampleSample stateSample conditions
1H-15N HSQCsample_1not availablesample_cond_1
HNCOsample_1not availablesample_cond_1
HNCAsample_1not availablesample_cond_1
HN(CO)CAsample_1not availablesample_cond_1
HNCACBsample_1not availablesample_cond_1
CBCA(CO)NHsample_1not availablesample_cond_1
(HCA)CO(CA)NHsample_1not availablesample_cond_1
HNHAsample_1not availablesample_cond_1
HA(CO)NHsample_1not availablesample_cond_1
HBHA(CO)NHsample_1not availablesample_cond_1

Software:

NMRPipe - processing heteronuclear NMR spectra

XEASY v3.11 - analysis 3D heteronuclear spectra

TALOS - analysis 1H, 13C, and 15N chemical shifts

NMR spectrometers:

  • Varian UnityPlus 500 MHz

Related Database Links:

SWISS-PROT P02639
REF XP_001253745 XP_001253725 NP_001092512
GenBank AAI48020 AAI41992
PDB

Download HSQC peak lists in one of the following formats:
CSV: Backbone or all simulated peaks
SPARKY: Backbone or all simulated peaks