BMRB Entry 5544

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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR5544
MolProbity Validation Chart

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Title:
1H, 13C, and 15N resonance assignments for S100B(beta beta)-Ca2+-TRTK-12 peptide complex
Deposition date:
2002-10-01
Original release date:
2003-01-14
Authors:
Inman, Keith; Yang, Ruiqing; Rustandi, Richard; Miller, Kristie; Baldisseri, Donna; Weber, David
Citation:

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).
PubMed: 12470955

Assembly members:

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:

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
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
AlphaFold P04271 P04631 P50114 Q6YNR6 P04631 P04271 P04631 P50114 Q6YNR6 P04271 P04631 P50114 Q6YNR6 P04271 P04631 P50114 Q6YNR6 P04631

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