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 30774

Title: NMR structure of the cNTnC-cTnI chimera bound to calcium desensitizer W7   PubMed: 32633482

Deposition date: 2020-07-19 Original release date: 2020-08-31

Authors: Cai, F.; Robertson, I.; Kampourakis, T.; Klein, B.; Sykes, B.

Citation: Cai, F.; Robertson, I.; Kampourakis, T.; Klein, B.; Sykes, B.. "The Role of Electrostatics in the Mechanism of Cardiac Thin Filament Based Sensitizers."  Acs Chem. Biol. 15, 2289-2298 (2020).

Assembly members:
entity_1, polymer, 125 residues, 14186.127 Da.
entity_CA, non-polymer, 40.078 Da.
entity_V8Y, non-polymer, 369.863 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 BL21(DE3)

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

Data sets:
Data typeCount
13C chemical shifts505
15N chemical shifts114
1H chemical shifts799

Additional metadata:

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

Assembly:

Entity Assembly IDEntity NameEntity ID
1unit_11
2unit_22
3unit_33

Entities:

Entity 1, unit_1 125 residues - 14186.127 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
13   HISHISHISHISHIS

Entity 2, unit_2 - Ca - 40.078 Da.

1   CA

Entity 3, unit_3 - C17 H20 Cl N O4 S - 369.863 Da.

1   V8Y

Samples:

sample_1: cChimera_protein, [U-15N], 0.5 mM; potassium chloride 100 mM; imidazole 10 mM; calcium chloride 10 mM; DSS, [U-99% 2H], 0.25 mM; A7 1.5 mM; DMSO, [U-99% 2H], 1%

sample_2: cChimera_protein, [U-15N], 0.5 mM; potassium chloride 100 mM; imidazole 10 mM; calcium chloride 10 mM; DSS, [U-99% 2H], 0.25 mM; A7 0.7 mM; DMSO, [U-99% 2H], 1 mM

sample_conditions_1: pH: 6.7; pressure: 1 atm; temperature: 303 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-15N HSQCsample_1isotropicsample_conditions_1
2D 1H-13C HSQCsample_2isotropicsample_conditions_1
3D 1H-13C NOESYsample_2isotropicsample_conditions_1

Software:

VnmrJ, Varian - refinement

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

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

ARIA, Linge, O'Donoghue and Nilges - data analysis

X-PLOR NIH, Schwieters, Kuszewski, Tjandra and Clore - refinement, structure calculation

NMR spectrometers:

  • Varian INOVA 600 MHz

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