BMRB Entry 19816

Name: NMR structure of the C-domain of troponin C bound to the anchoring region of troponin I
Published: 2014-03-10

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PDB ID: 2mle
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, LACS, SPARTA
BMRB Entry DOI: doi:10.13018/BMR19816
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Nicholas Rego and David Koes
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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title:

NMR structure of the C-domain of troponin C bound to the anchoring region of troponin I

Deposition date:

2014-02-26

Original release date:

2014-03-10

Authors:

Robertson, Ian; Baryshnikova, Olga; Mercier, Pascal; Sykes, Brian

Citation:

Citation: Baryshnikova, Olga; Robertson, Ian; Mercier, Pascal; Sykes, Brian. "The dilated cardiomyopathy G159D mutation in cardiac troponin C weakens the anchoring interaction with troponin I." Biochemistry 47, 10950-10960 (2008).
PubMed: 18803402

Assembly members:

Assembly members:
cCTnC, polymer, 72 residues, 8369.260 Da.
CALCIUM ION, non-polymer, 40.078 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 Vector: BL21(DE3)pLysS

Entity Sequences (FASTA):

Entity Sequences (FASTA):
cCTnC: MGKSEEELSDLFRMFDKNAD GYIDLDELKIMLQATGETIT EDDIEELMKDGDKNNDGRID YDEFLEFMKGVE

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
1H chemical shifts	403
13C chemical shifts	216
15N chemical shifts	70

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	cCTnC	1
2	Calcium_1	2
3	Calcium_2	2

Entities:

Entity 1, cCTnC 72 residues - 8369.260 Da.

1

MET

GLY

LYS

SER

GLU

LEU

SER

ASP

2

LEU

PHE

ARG

MET

PHE

ASP

LYS

ASN

ALA

ASP

3

GLY

TYR

ILE

ASP

LEU

ASP

GLU

LEU

LYS

ILE

4

MET

LEU

GLN

ALA

THR

GLY

GLU

THR

ILE

THR

5

GLU

ASP

ILE

GLU

LEU

MET

LYS

ASP

6

GLY

ASP

LYS

ASN

ASP

GLY

ARG

ILE

ASP

7

TYR

ASP

GLU

PHE

LEU

GLU

PHE

MET

LYS

GLY

8

VAL

GLU

Entity 2, Calcium_1 - Ca - 40.078 Da.

1

CA

Samples:

sample_1: cCTnC, [U-95% 13C; U-95% 15N], 0.5 mM; Calcium 2 mM; DSS 0.2 mM; potassium chloride 100 mM; sodium azide 5 mM; imidazole 10 mM; troponin I(34-71) 1.2 mM; H2O 90%; D2O 10%

sample_2: cCTnC, [U-95% 13C; U-95% 15N], 0.5 mM; Calcium 2 mM; DSS 0.2 mM; potassium chloride 100 mM; sodium azide 5 mM; imidazole 0.5 mM; troponin I(34-71) 1.2 mM; imidazole, [U-2H], 9.5 mM; D2O 100%

sample_conditions_1: temperature: 273 K; pH: 6.7; pressure: 1 atm; ionic strength: 0.12 M

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-15N HSQC	sample_1	isotropic	sample_conditions_1
2D DQF-COSY	sample_2	isotropic	sample_conditions_1
2D 1H-1H NOESY	sample_2	isotropic	sample_conditions_1
3D CBCA(CO)NH	sample_1	isotropic	sample_conditions_1
3D C(CO)NH	sample_1	isotropic	sample_conditions_1
3D HNCACB	sample_1	isotropic	sample_conditions_1
3D H(CCO)NH	sample_1	isotropic	sample_conditions_1
3D HCCH-TOCSY	sample_1	isotropic	sample_conditions_1
3D HNHA	sample_1	isotropic	sample_conditions_1
3D HNHB	sample_1	isotropic	sample_conditions_1
3D 1H-15N NOESY	sample_1	isotropic	sample_conditions_1
3D 1H-15N TOCSY	sample_1	isotropic	sample_conditions_1
3D 1H-13C NOESY	sample_1	isotropic	sample_conditions_1
2D 13C,15N Filtered NOESY	sample_1	isotropic	sample_conditions_1
2D 13C,15N Filtered TOCSY	sample_1	isotropic	sample_conditions_1
3D 13C Edited, Filtered NOESY	sample_1	isotropic	sample_conditions_1

Software:

CYANA, Guntert, Mumenthaler and Wuthrich - structure solution, geometry optimization

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

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

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

ProcheckNMR, Laskowski and MacArthur - refinement, data analysis

TALOS, Cornilescu, Delaglio and Bax - data analysis

X-PLOR_NIH, Schwieters, Kuszewski, Tjandra and Clore - refinement, geometry optimization

VNMRJ, Varian - processing

NMR spectrometers:

Varian INOVA 500 MHz
Varian Unity 600 MHz
Varian INOVA 800 MHz

BMRB	15385 15388 15400 15427 16752 17243 17440 19817 25120
PDB	1AJ4 1DTL 1FI5 1IH0 1J1D 1J1E 1LA0 1OZS 1SBJ 1SCV 2JT0 2JT3 2JT8 2JTZ 2KDH 2L98 2MLE 2MLF 3CTN
DBJ	BAA02369 BAG36483
EMBL	CAA30736 CAG46663 CAG46683
GB	AAA36772 AAA37492 AAA37493 AAA48654 AAB91994
PIR	TPHUCC
PRF	1510257A 750650A
REF	NP_001029277 NP_001029523 NP_001123715 NP_001272501 NP_001291793
SP	P02591 P09860 P19123 P63315 P63316
TPG	DAA16908
AlphaFold	P02591 P09860 P19123 P63315 P63316