BMRB Entry 30308

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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, LACS
BMRB Entry DOI: doi:10.13018/BMR30308
MolProbity Validation Chart

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Title:
NMR structure of the N-domain of troponin C bound to switch region of troponin I and 3-methyldiphenylamine
Deposition date:
2017-06-30
Original release date:
2017-07-10
Authors:
Cai, F.; Hwang, P.; Sykes, B.
Citation:

Citation: Cai, F.; Li, M.; Pineda-Sanabria, S.; Gelozia, S.; Lindert, S.; West, F.; Sykes, B.; Hwang, P.. "Structures reveal details of small molecule binding to cardiac troponin."  J. Mol. Cell. Cardiol. 101, 134-144 (2016).
PubMed: 27825981

Assembly members:

Assembly members:
entity_1, polymer, 120 residues, 13495.394 Da.
entity_9XG, non-polymer, 183.249 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

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: MDDIYKAAVEQLTEEQKNEF KAAFDIFVLGAEDGSISTKE LGKVMRMLGQNPTPEELQEM IDEVDEDGSGTVDFDEFLVM MVRSMKDDSKGKFKRPTLRR VRISADAMMQALLGARAKGH

Data sets:
Data typeCount
13C chemical shifts505
15N chemical shifts111
1H chemical shifts804

Additional metadata:

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

Assembly:

Entity Assembly IDEntity NameEntity ID
1entity_11
2entity_22

Entities:

Entity 1, entity_1 120 residues - 13495.394 Da.

1   METASPASPILETYRLYSALAALAVALGLU
2   GLNLEUTHRGLUGLUGLNLYSASNGLUPHE
3   LYSALAALAPHEASPILEPHEVALLEUGLY
4   ALAGLUASPGLYSERILESERTHRLYSGLU
5   LEUGLYLYSVALMETARGMETLEUGLYGLN
6   ASNPROTHRPROGLUGLULEUGLNGLUMET
7   ILEASPGLUVALASPGLUASPGLYSERGLY
8   THRVALASPPHEASPGLUPHELEUVALMET
9   METVALARGSERMETLYSASPASPSERLYS
10   GLYLYSPHELYSARGPROTHRLEUARGARG
11   VALARGILESERALAASPALAMETMETGLN
12   ALALEULEUGLYALAARGALALYSGLYHIS

Entity 2, entity_2 - C13 H13 N - 183.249 Da.

1   9XG

Samples:

sample_1: 3-methyldiphenylamine 0.5 mM; DSS, [U-99% 2H], 0.25 mM; cChimera_protein, [U-15N], 0.25 ± 0.05 mM; calcium chloride 10 mM; imidazole 10 mM; potassium chloride 100 mM

sample_2: 3-methyldiphenylamine 0.8 mM; DSS, [U-99% 2H], 0.25 mM; cChimera_protein, [U-13C; U-15N], 0.5 ± 0.1 mM; calcium chloride 10 mM; imidazole 10 mM; potassium chloride 100 mM

sample_3: 3-methyldiphenylamine 0.8 mM; DSS, [U-99% 2H], 0.25 mM; cChimera_protein, [U-13C; U-15N], 0.5 ± 0.1 mM; calcium chloride 10 mM; imidazole, [U-99% 2H], 10 mM; potassium chloride 100 mM

sample_4: 3-methyldiphenylamine 0.8 mM; DSS, [U-99% 2H], 0.25 mM; cChimera_protein, [U-10% 13C; U-100% 15N], 0.5 ± 0.1 mM; calcium chloride 10 mM; imidazole 10 mM; potassium chloride 100 mM

sample_conditions_1: pH: 6.8; pressure: 1 atm; temperature: 303 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-15N HSQCsample_1isotropicsample_conditions_1
3D HNHBsample_1isotropicsample_conditions_1
3D 1H-15N NOESYsample_1isotropicsample_conditions_1
3D CBCA(CO)NHsample_2isotropicsample_conditions_1
3D HNCACBsample_2isotropicsample_conditions_1
3D HNCOsample_2isotropicsample_conditions_1
3D HNCACOsample_2isotropicsample_conditions_1
3D C(CO)NHsample_2isotropicsample_conditions_1
3D H(CCO)NHsample_2isotropicsample_conditions_1
2D 1H-13C HSQCsample_4isotropicsample_conditions_1
2D 1H-13C HSQCsample_3isotropicsample_conditions_1
3D 1H-13C NOESYsample_3isotropicsample_conditions_1
3D 1H-13C NOESY aromaticsample_3isotropicsample_conditions_1
2D 13C,15N-double-filtered NOESYsample_3isotropicsample_conditions_1
3D 13C-filtered NOESYsample_3isotropicsample_conditions_1

Software:

ARIA2, Linge, O'Donoghue and Nilges - refinement, structure calculation

NMRPipe, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing

NMRViewJ, Johnson, One Moon Scientific - chemical shift assignment, peak picking

VNMRJ, Varian - collection

NMR spectrometers:

  • Varian INOVA 500 MHz
  • Varian INOVA 800 MHz

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