BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB

BMRB Entry 30801

Title: NMR solution structures of tirasemtiv drug bound to a fast skeletal troponin C-troponin I complex   PubMed: 33703886

Deposition date: 2020-09-30 Original release date: 2021-03-19

Authors: Mercier, P.; Li, M.; Hartman, J.; Sykes, B.

Citation: Li, M.; Mercier, P.; Hartman, J.; Sykes, B.. "Structural Basis of Tirasemtiv Activation of Fast Skeletal Muscle"  J. Med. Chem. ., .-. (2021).

Assembly members:
entity_1, polymer, 152 residues, 17096.639 Da.
entity_CA, non-polymer, 40.078 Da.
entity_W97, non-polymer, 230.266 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):
entity_1: MASMTDQQAEARSYLSEEMI AEFKAAFDMFDADGGGDISV KELGTVMRMLGQTPTKEELD AIIEEVDEDGSGTIDFEEFL VMMVRQMKEDAGGAGGKLFD LRGKFKRPPLRRVRMSADAM LKALLGSKHKVCMDLRANLK QVKKEDHHHHHH

Data sets:
Data typeCount
13C chemical shifts440
15N chemical shifts145
1H chemical shifts887

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_1 152 residues - 17096.639 Da.

1   METALASERMETTHRASPGLNGLNALAGLU
2   ALAARGSERTYRLEUSERGLUGLUMETILE
3   ALAGLUPHELYSALAALAPHEASPMETPHE
4   ASPALAASPGLYGLYGLYASPILESERVAL
5   LYSGLULEUGLYTHRVALMETARGMETLEU
6   GLYGLNTHRPROTHRLYSGLUGLULEUASP
7   ALAILEILEGLUGLUVALASPGLUASPGLY
8   SERGLYTHRILEASPPHEGLUGLUPHELEU
9   VALMETMETVALARGGLNMETLYSGLUASP
10   ALAGLYGLYALAGLYGLYLYSLEUPHEASP
11   LEUARGGLYLYSPHELYSARGPROPROLEU
12   ARGARGVALARGMETSERALAASPALAMET
13   LEULYSALALEULEUGLYSERLYSHISLYS
14   VALCYSMETASPLEUARGALAASNLEULYS
15   GLNVALLYSLYSGLUASPHISHISHISHIS
16   HISHIS

Entity 2, unit_2 - Ca - 40.078 Da.

1   CA

Entity 3, unit_3 - C12 H14 N4 O - 230.266 Da.

1   W97

Samples:

sample_1: TroponinC-Troponin I chimera, [U-13C; U-15N], 0.5 mM; Imidazole 10 mM; KCl 100 mM

sample_conditions_1: ionic strength: 200 mM; pH: 6.7; pressure: 1 atm; temperature: 298 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-15N HSQC NH2 onlysample_1isotropicsample_conditions_1
2D 1H-13C HSQC aromaticsample_1isotropicsample_conditions_1
3D CBCA(CO)NHsample_1isotropicsample_conditions_1
3D HNCACBsample_1isotropicsample_conditions_1
3D C(CO)NHsample_1isotropicsample_conditions_1
3D H(CCO)NHsample_1isotropicsample_conditions_1
3D 1H-13C NOESY aliphaticsample_1isotropicsample_conditions_1
3D 1H-15N NOESY aliphaticsample_1isotropicsample_conditions_1
3D 1H-13C NOESY CNfilteredsample_1isotropicsample_conditions_1
2D 1H-15N HSQC CNfilteredsample_1isotropicsample_conditions_1

Software:

VnmrJ v3.2, Varian - collection

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

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

CYANA v2.1, Guntert, Mumenthaler and Wuthrich - structure calculation

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

NMR spectrometers:

  • Varian INOVA 800 MHz
  • 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