BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB

BMRB Entry 5544

Title: 1H, 13C, and 15N resonance assignments for S100B(beta beta)-Ca2+-TRTK-12 peptide complex   PubMed: 12470955

Authors: Inman, Keith; Yang, Ruiqing; Rustandi, Richard; Miller, Kristie; Baldisseri, Donna; Weber, David

Citation: Inman, Keith; Yang, Ruiqing; Rustandi, Richard; Miller, Kristine; Baldisseri, Donna; Weber, David. "Solution NMR structure of S100B bound to the high-affinity target peptide TRTK-12"  J. Mol. Biol. 324, 1003-1014 (2002).

Assembly members:
S100B, polymer, 92 residues, Formula weight is not available
TRTK-12 peptide, polymer, 12 residues, Formula weight is not available
CA, non-polymer, 40.078 Da.

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

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

Entity Sequences (FASTA):
S100B: MSELEKAMVALIDVFHQYSG REGDKHKLKKSELKELINNE LSHFLEEIKEQEVVDKVMET LDEDGDGECDFQEFMAFVSM VTTACHEFFEHE
TRTK-12 peptide: TRTKIDWNKILS

Data sets:
Data typeCount
1H chemical shifts672
13C chemical shifts362
15N chemical shifts92

Additional metadata:

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

Assembly:

Entity Assembly IDEntity NameEntity ID
1S100B subunit 11
2S100B subunit 21
3TRTK-12 peptide 12
4TRTK-12 peptide 22
5Ca(II) 13
6Ca(II) 23
7Ca(II) 33
8Ca(II) 43

Entities:

Entity 1, S100B subunit 1 92 residues - Formula weight is not available

1   METSERGLULEUGLULYSALAMETVALALA
2   LEUILEASPVALPHEHISGLNTYRSERGLY
3   ARGGLUGLYASPLYSHISLYSLEULYSLYS
4   SERGLULEULYSGLULEUILEASNASNGLU
5   LEUSERHISPHELEUGLUGLUILELYSGLU
6   GLNGLUVALVALASPLYSVALMETGLUTHR
7   LEUASPGLUASPGLYASPGLYGLUCYSASP
8   PHEGLNGLUPHEMETALAPHEVALSERMET
9   VALTHRTHRALACYSHISGLUPHEPHEGLU
10   HISGLU

Entity 2, TRTK-12 peptide 1 12 residues - Formula weight is not available

1   THRARGTHRLYSILEASPTRPASNLYSILE
2   LEUSER

Entity 3, Ca(II) 1 - Ca - 40.078 Da.

1   CA

Samples:

sample_1: S100B, [U-13C; U-15N], 2.2 mM; TRTK-12 peptide 2.6 mM; CALCIUM (II) ION 5.2 mM

sample_2: S100B, [U-2H], 2.2 mM; TRTK-12 peptide 2.6 mM; CALCIUM (II) ION 5.2 mM

Ex-cond_1: pH: 6.5; temperature: 310 K; ionic strength: 25 mM; pressure: 1 atm

Experiments:

NameSampleSample stateSample conditions
2D TOCSYnot availablenot availableEx-cond_1
2D NOESYnot availablenot availableEx-cond_1

Software:

XWINNMR v2.0 - data collection

XPLOR v3.851 - calculation, refinement

NMR spectrometers:

  • Bruker DMX 600 MHz

Related Database Links:

BMRB 15923
PDB
DBJ BAB43945 BAE22214 BAE22413 BAE36647 BAE88979
EMBL CAA25567 CAG46920
GB AAA03075 AAA42096 AAA60367 AAH01766 AAH61178
PRF 2003367B
REF NP_001076199 NP_006263 NP_033141 NP_037323 XP_001098016
SP P04271 P04631 P50114 Q6YNR6