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 25810

Title: NMR structure of the N-domain of troponin C bound to the switch region of troponin I and the covalent levosimendan analog i9.

Authors: Pineda Sanabria, Sandra; Sykes, Brian; Robertson, Ian

Citation: Pineda Sanabria, Sandra; Robertson, Ian; Sun, Yin-Biao; Irving, Malcolm; Sykes, Brian. "Troponin C with covalently bound levosimendan analog i9 enhances contraction in cardiac muscle fibers"  Not known ., .-..

Assembly members:
entity_1, polymer, 141 residues, 1702.936 Da.
entity_CA, non-polymer, 40.078 Da.

Natural source:   Common Name: not available   Taxonomy ID: not available   Superkingdom: not available   Kingdom: not available   Genus/species: Escherichia coli

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

Entity Sequences (FASTA):
entity_1: MHHHHHHGGLVPRGSMDDIY KAAVEQLTEEQKNEFKAAFD IFVLGAEDGSISTKELGKVM RMLGQNPTPEELQEMIDEVD EDGSGTVDFDEFLVMMVRXM KDDSENLYFQGRRVRISADA MMQALLGARAKESLDLRAHL K

Data sets:
Data typeCount
13C chemical shifts352
15N chemical shifts116
19F chemical shifts2
1H chemical shifts675

Additional metadata:

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

Entity Assembly IDEntity NameEntity ID
1entity_11
2CALCIUM ION2

Entities:

Entity 1, entity_1 141 residues - 1702.936 Da.

MHHHHHHGGLVPRGSMDDIYKAAVEQLTEEQKNEFKAAFDIFVLGAEDGSISTKELGKVMRMLGQNPTPEELQEMIDEVD EDGSGTVDFDEFLVMMVR(4J4)MKDDSENLYFQGRRVRISADAMMQALLGARAKESLDLRAHLK Residues 1 to 7 are the His tag (Auth_seq_ID -15 to -9). Residues 8 to 15 are the thrombin cleavage site (Auth_seq_ID -8 to -1). Residues 16 to 104 are the N-domain of troponin C residues 1-89 (Auth_seq_ID 1 to 89). Residues 105 to 111 are the TEV cleavage site (Auth_seq_ID 90 to 96). Residues 112 to 141 are residues 144-173 of troponin I (Auth_seq_ID 97 to 126).

1   METHISHISHISHISHISHISGLYGLYLEU
2   VALPROARGGLYSERMETASPASPILETYR
3   LYSALAALAVALGLUGLNLEUTHRGLUGLU
4   GLNLYSASNGLUPHELYSALAALAPHEASP
5   ILEPHEVALLEUGLYALAGLUASPGLYSER
6   ILESERTHRLYSGLULEUGLYLYSVALMET
7   ARGMETLEUGLYGLNASNPROTHRPROGLU
8   GLULEUGLNGLUMETILEASPGLUVALASP
9   GLUASPGLYSERGLYTHRVALASPPHEASP
10   GLUPHELEUVALMETMETVALARG4J4MET
11   LYSASPASPSERGLUASNLEUTYRPHEGLN
12   GLYARGARGVALARGILESERALAASPALA
13   METMETGLNALALEULEUGLYALAARGALA
14   LYSGLUSERLEUASPLEUARGALAHISLEU
15   LYS

Entity 2, CALCIUM ION - Ca - 40.078 Da.

1   CA

Samples:

sample_1: entity_1, [U-15N], 0.65 mM; entity_2, [U-15N], 0.65 mM; potassium chloride 100 mM; imidazole 10 mM; calcium chloride 2 mM; DSS, [U-99% 2H], 0.25 mM

sample_2: entity_1, [U-13C; U-15N], 0.65 mM; entity_2, [U-13C; U-15N], 0.65 mM; potassium chloride 100 mM; imidazole 10 mM; calcium chloride 2 mM; DSS, [U-99% 2H], 0.25 mM

sample_3: entity_1, [U-13C; U-15N], 0.65 mM; entity_2, [U-13C; U-15N], 0.65 mM; potassium chloride 100 mM; imidazole, [U-99% 2H], 10 mM; calcium chloride 2 mM; DSS, [U-99% 2H], 0.25 mM

sample_conditions_1: pH: 6.9; pressure: 1 atm; temperature: 273 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-15N HSQCsample_1isotropicsample_conditions_1
2D 1H-13C HSQCsample_2isotropicsample_conditions_1
3D HNCACBsample_2isotropicsample_conditions_1
3D CBCA(CO)NHsample_2isotropicsample_conditions_1
3D HNHAsample_1isotropicsample_conditions_1
3D H(CCO)NHsample_2isotropicsample_conditions_1
3D C(CO)NHsample_2isotropicsample_conditions_1
3D 1H-15N NOESYsample_1isotropicsample_conditions_1
3D 1H-13C NOESY aliphaticsample_3isotropicsample_conditions_1
gnoesyChsqc_CNfiltsample_2isotropicsample_conditions_1
2D 1H-1H NOESY CN filteredsample_3isotropicsample_conditions_1
2D 1H-1H TOCSYsample_3isotropicsample_conditions_1
2D 1H-19F HMQCsample_3isotropicsample_conditions_1

Software:

VNMRJ, Varian - collection

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

NMRView, Johnson, One Moon Scientific - chemical shift assignment, data analysis

TALOS, Cornilescu, Delaglio and Bax - Prediction of phi and psi dihedral angles

X-PLOR_NIH v2.35, Schwieters, Kuszewski, Tjandra and Clore - refinement, structure solution

PRODRG, A. W. Sch ttelkopf and D. M. F. van Aalten - Generation of topology and parameter files for non-standard aminoacid Ci9

NMR spectrometers:

  • Varian INOVA 600 MHz
  • Varian INOVA 800 MHz

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