BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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BMRB Entry 5377

Title: Assignments of 1H, 13C and 15N resonances of human Ca2+-S100B in complex with the TRTK-12 peptide

Deposition date: 2002-05-15 Original release date: 2008-07-17

Authors: McClintock, Kimberly; Shaw, Gary

Citation: McClintock, Kimberly; Shaw, Gary. "Letter to the Editor: Assignments of 1H, 13C and 15N resonances of human Ca2+-S100B in complex with the TRTK-12 peptide "  J. Biomol. NMR 23, 255-256 (2002).

Assembly members:
S100B, polymer, 91 residues, Formula weight is not available
TRTK-12, polymer, 14 residues, Formula weight is not available
CA, non-polymer, 40.078 Da.

Natural source:   Common Name: Human   Taxonomy ID: 9606   Superkingdom: Eukaryota   Kingdom: Metazoa   Genus/species: Homo sapiens

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

Entity Sequences (FASTA):
S100B: SELEKAMVALIDVFHQYSGR EGDKHKLKKSELKELINNEL SHFLEEIKEQEVVDKVMETL DNDGDGECDFQEFMAFVAMV TTACHEFFEHE
TRTK-12: XTRTKIDWNKILSX

Data sets:
Data typeCount
1H chemical shifts688
13C chemical shifts400
15N chemical shifts95

Additional metadata:

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

Assembly:

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

Entities:

Entity 1, S100B subunit 1 91 residues - Formula weight is not available

1   SERGLULEUGLULYSALAMETVALALALEU
2   ILEASPVALPHEHISGLNTYRSERGLYARG
3   GLUGLYASPLYSHISLYSLEULYSLYSSER
4   GLULEULYSGLULEUILEASNASNGLULEU
5   SERHISPHELEUGLUGLUILELYSGLUGLN
6   GLUVALVALASPLYSVALMETGLUTHRLEU
7   ASPASNASPGLYASPGLYGLUCYSASPPHE
8   GLNGLUPHEMETALAPHEVALALAMETVAL
9   THRTHRALACYSHISGLUPHEPHEGLUHIS
10   GLU

Entity 2, TRTK-12 molecule 1 14 residues - Formula weight is not available

1   ACETHRARGTHRLYSILEASPTRPASNLYS
2   ILELEUSERNH2

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

1   CA

Samples:

sample_1: S100B, [U-13C; U-15N], 1.0 mM; TRTK-12 1.2 mM; CALCIUM (II) ION 3 mM

sample_2: S100B, [U-2H; U-15N], 0.350 mM; TRTK-12 0.8 mM; CALCIUM (II) ION 1.0 mM

sample_3: S100B, [U-15N; U-13C], 1.0 mM; TRTK-12, [U-13C]-acetyl; [U-13C]-Ile, 1.2 mM; CALCIUM (II) ION 3 mM

experimental_conditions: pH: 7.05; temperature: 308 K

Experiments:

NameSampleSample stateSample conditions
CBCA(CO)NHnot availablenot availableexperimental_conditions
HNCACBnot availablenot availableexperimental_conditions
C(CO)NHnot availablenot availableexperimental_conditions
HC(CO)NHnot availablenot availableexperimental_conditions
1H-15N HSQCnot availablenot availableexperimental_conditions
1H-13N HSQCnot availablenot availableexperimental_conditions
1H-15N NOESYnot availablenot availableexperimental_conditions
1H-15N TOCSYnot availablenot availableexperimental_conditions
1H-13C NOESYnot availablenot availableexperimental_conditions
HCCH-TOCSYnot availablenot availableexperimental_conditions
HNHAnot availablenot availableexperimental_conditions
HNCOnot availablenot availableexperimental_conditions
1H-1H NOESYnot availablenot availableexperimental_conditions
1H-1H TOCSYnot availablenot availableexperimental_conditions

Software:

NMRPipe - data processing

Pipp - peak assignment

NMR spectrometers:

  • Varian UNITY 500 MHz
  • Varian INOVA 600 MHz
  • Varian INOVA 800 MHz

Related Database Links:

SWISS-PROT P04631 P50114 Q6YNR6 P04271
REF XP_001487942.1 XP_531586.1 XP_001160520.1 NP_006263.1 NP_001076199.1
PRF 2003367B
GenBank AAX43954.1 AAX43953.1 AAP36596.1 AAH01766.1 AAA60367.1
EMBL CAA25567.1 CAG46920.1
DBJ BAE88979.1 BAE36647.1 BAE22413.1 BAE22214.1
PDB
BMRB 5895 5544 4105 5206 4702

Download simulated HSQC data in one of the following formats:
CSV: Backbone or all simulated shifts
SPARKY: Backbone or all simulated shifts