BMRB Entry 17103

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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_anomalous, AVS_full
BMRB Entry DOI: doi:10.13018/BMR17103
MolProbity Validation Chart

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Title:
The structure of the calcium-sensitizer, dfbp-o, in complex with the N-domain of troponin C and the switch region of troponin I
Deposition date:
2010-08-03
Original release date:
2010-09-08
Authors:
Robertson, Ian; Sun, Yin-Biao; Li, Monica; Sykes, Brian
Citation:

Citation: Robertson, Ian; Sun, Yin-Biao; Li, Monica; Sykes, Brian. "A structural and functional perspective into the mechanism of Ca(2+)-sensitizers that target the cardiac troponin complex."  J. Mol. Cell. Cardiol. 49, 1031-1041 (2010).
PubMed: 20801130

Assembly members:

Assembly members:
cNTnC, polymer, 89 residues, 10070.361 Da.
cTnI(144-163), polymer, 20 residues, 2219.711 Da.
CA, non-polymer, 40.078 Da.
dfbp-o, non-polymer, 197.239 Da.

Natural source:

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

Experimental source:

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

Entity Sequences (FASTA):

Entity Sequences (FASTA):
cNTnC: MDDIYKAAVEQLTEEQKNEF KAAFDIFVLGAEDGCISTKE LGKVMRMLGQNPTPEELQEM IDEVDEDGSGTVDFDEFLVM MVRCMKDDS
cTnI(144-163): RRVRISADAMMQALLGARAK

Data sets:
Data typeCount
13C chemical shifts266
15N chemical shifts85
1H chemical shifts665

Additional metadata:

  • Assembly
  • Samples and Experiments
  • Software
  • Spectrometers
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Assembly:

Entity Assembly IDEntity NameEntity ID
1cNTnC1
2cTnI2
3Calcium ion3
42',4'-difluoro (1,1'-biphenyl)-4-yloxy acetic acid4

Entities:

Entity 1, cNTnC 89 residues - 10070.361 Da.

1   METASPASPILETYRLYSALAALAVALGLU
2   GLNLEUTHRGLUGLUGLNLYSASNGLUPHE
3   LYSALAALAPHEASPILEPHEVALLEUGLY
4   ALAGLUASPGLYCYSILESERTHRLYSGLU
5   LEUGLYLYSVALMETARGMETLEUGLYGLN
6   ASNPROTHRPROGLUGLULEUGLNGLUMET
7   ILEASPGLUVALASPGLUASPGLYSERGLY
8   THRVALASPPHEASPGLUPHELEUVALMET
9   METVALARGCYSMETLYSASPASPSER

Entity 2, cTnI 20 residues - 2219.711 Da.

1   ARGARGVALARGILESERALAASPALAMET
2   METGLNALALEULEUGLYALAARGALALYS

Entity 3, Calcium ion - Ca - 40.078 Da.

1   CA

Entity 4, 2',4'-difluoro (1,1'-biphenyl)-4-yloxy acetic acid - C14 H9 O3 2F - 197.239 Da.

Samples:

sample_1: cNTnC, [U-99% 13C; U-99% 15N], 0.5 – 1 mM; cTnI2 – 4 mM; 2',4'-difluoro (1,1'-biphenyl)-4-yloxy acetic acid2 – 4 mM; Calcium2 – 4 mM; KCl 100 mM; DTT 10 mM; Imidazole 10 mM; H2O 95%; D2O 5%

sample_conditions_1: ionic strength: 0.1 M; pH: 6.8; pressure: 1 atm; temperature: 273 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-15N HSQCsample_1isotropicsample_conditions_1
2D 1H-13C HSQCsample_1isotropicsample_conditions_1
3D CBCA(CO)NHsample_1isotropicsample_conditions_1
3D C(CO)NHsample_1isotropicsample_conditions_1
3D H(CCO)NHsample_1isotropicsample_conditions_1
3D HNCACBsample_1isotropicsample_conditions_1
3D 1H-13C NOESYsample_1isotropicsample_conditions_1
3D 1H-15N NOESYsample_1isotropicsample_conditions_1
3D 1H-15N TOCSYsample_1isotropicsample_conditions_1
2D 13C, 15N Filtered NOESYsample_1isotropicsample_conditions_1
2D 13C,15N Filtered TOCSYsample_1isotropicsample_conditions_1
2D 1H-19F HOESYsample_1isotropicsample_conditions_1
3D 13C filtered, edited NOESYsample_1isotropicsample_conditions_1

Software:

X-PLOR NIH v2.24, Schwieters, Kuszewski, Tjandra and Clore - refinement

NMR spectrometers:

  • Varian INOVA 500 MHz
  • Varian Unity 600 MHz

Related Database Links:

BMRB 15385 15388 15400 15427 16190 16752 19789 25034 25035 25120 25495 25034 25035 4824 5386
PDB
DBJ BAA02369 BAG36483 BAD97171
EMBL CAA30736 CAG46663 CAG46683 CAA38102 CAA62301 CAG46782 CAH57016 CAH92121
GB AAA36772 AAA37492 AAA37493 AAA48654 AAA49502 AAA16157 AAH96165 AAH96166 AAH96167 AAH99631
PIR S07450 TPHUCC
PRF 1403394A 1510257A 750650A 1616225A
REF NP_001029277 NP_001029523 NP_001123715 NP_001272501 NP_001291793 NP_000354 NP_001035607 NP_001092069 NP_001126240 XP_001085820
SP P02591 P05936 P09860 P19123 P63315 P08057 P19429
TPG DAA16908 DAA19371
AlphaFold P02591 P05936 P09860 P19123 P63315 P08057 P19429

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