BMRB Entry 30529

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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/BMR30529
MolProbity Validation Chart

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Title:
NMR structure of the cNTnC-cTnI chimera bound to calcium desensitizer W7
Deposition date:
2018-10-24
Original release date:
2018-11-06
Authors:
Cai, F.; Hwang, P.; Sykes, B.
Citation:

Citation: Cai, F.; Hwang, P.; Sykes, B.. "Structural Changes Induced by the Binding of the Calcium Desensitizer W7 to Cardiac Troponin."  Biochemistry 57, 6461-6469 (2018).
PubMed: 30376637

Assembly members:

Assembly members:
entity_1, polymer, 125 residues, 14186.127 Da.
entity_CA, non-polymer, 40.078 Da.
entity_WW7, non-polymer, 340.868 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 BL21(DE3)

Entity Sequences (FASTA):

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

Data sets:
Data typeCount
13C chemical shifts391
15N chemical shifts114
1H chemical shifts800

Additional metadata:

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

Assembly:

Entity Assembly IDEntity NameEntity ID
1entity_11
2entity_22
3entity_33

Entities:

Entity 1, entity_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, entity_2 - Ca - 40.078 Da.

1   CA

Entity 3, entity_3 - C16 H21 Cl N2 O2 S - 340.868 Da.

1   WW7

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; WW7 2.5 mM; DMSO, [U-99% 2H], 1%

sample_2: cChimera_protein, [U-13C; U-15N], 0.5 mM; potassium chloride 100 mM; imidazole 10 mM; calcium chloride 10 mM; DSS, [U-99% 2H], 0.25 mM; WW7 2.5 mM; DMSO, [U-99% 2H], 1%

sample_conditions_1: pH: 6.8; 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-15N NOESYsample_1isotropicsample_conditions_1
3D 1H-13C NOESYsample_2isotropicsample_conditions_1
2D TOCSYsample_2isotropicsample_conditions_1
2D 13C,15N-double-filtered NOESYsample_2isotropicsample_conditions_1

Software:

VNMRJ, Varian - collection

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

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

ARIA2, 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 HSQC peak lists in one of the following formats:
CSV: Backbone or all simulated peaks
SPARKY: Backbone or all simulated peaks