BMRBj - BMREntryMaster

Found 1 Document (2.166 seconds)

BMRB: 19816

2MLE

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

Authors

Robertson, I.M., Baryshnikova, O.K., Mercier, P., Sykes, B.D.

Assembly

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

Entity

1. cCTnC (polymer, Thiol state: not present), 72 monomers, 8361.135 Da Detail

MGKSEEELSD LFRMFDKNAD GYIDLDELKI MLQATGETIT EDDIEELMKD GDKNNDGRID YDEFLEFMKG VE

2. CALCIUM ION (non-polymer), 40.078 × 2 Da

Total weight

8441.291 Da

Max. entity weight

8361.135 Da

Source organism

Homo sapiens

Exptl. method

solution NMR

Refine. method

simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 73.6 %, Completeness (bb): 80.8 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	73.6 % (616 of 837)	75.6 % (331 of 438)	66.6 % (215 of 323)	92.1 % (70 of 76)
Backbone	80.8 % (349 of 432)	94.0 % (141 of 150)	65.7 % (138 of 210)	97.2 % (70 of 72)
Sidechain	70.3 % (331 of 471)	66.0 % (190 of 288)	78.8 % (141 of 179)	0.0 % (0 of 4)
Aromatic	21.4 % (12 of 56)	42.9 % (12 of 28)	0.0 % (0 of 28)
Methyl	93.5 % (58 of 62)	93.5 % (29 of 31)	93.5 % (29 of 31)

1. cCTnC

MGKSEEELSD LFRMFDKNAD GYIDLDELKI MLQATGETIT EDDIEELMKD GDKNNDGRID YDEFLEFMKG VE

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 6.7

#	Name	Isotope labeling	Concentration
1	cCTnC	[U-95% 13C; U-95% 15N]	0.5 mM
2	Calcium	natural abundance	2 mM
3	DSS	natural abundance	0.2 mM
4	potassium chloride	natural abundance	100 mM
5	sodium azide	natural abundance	5 mM
6	imidazole	natural abundance	10 mM
7	troponin I(34-71)	natural abundance	1.2 mM
8	H2O	natural abundance	90 %
9	D2O	natural abundance	10 %

Sample #2

Solvent system 100% D2O, Pressure 1 atm, Temperature 273 K, pH 6.7

#	Name	Isotope labeling	Concentration
10	cCTnC	[U-95% 13C; U-95% 15N]	0.5 mM
11	Calcium	natural abundance	2 mM
12	DSS	natural abundance	0.2 mM
13	potassium chloride	natural abundance	100 mM
14	sodium azide	natural abundance	5 mM
15	imidazole	natural abundance	0.5 mM
16	troponin I(34-71)	natural abundance	1.2 mM
17	imidazole	[U-2H]	9.5 mM
18	D2O	natural abundance	100 %

LACS Plot; CA

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹H	DSS	methyl protons	internal	direct	1.0
¹³C	DSS	methyl protons	internal	indirect	0.2514495
¹⁵N	DSS	methyl protons	internal	indirect	0.1013291

Referencing offset: -0.14 ppm, Outliers: 1 Detail

LACS Plot; CB

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹H	DSS	methyl protons	internal	direct	1.0
¹³C	DSS	methyl protons	internal	indirect	0.2514495
¹⁵N	DSS	methyl protons	internal	indirect	0.1013291

Referencing offset: -0.14 ppm, Outliers: 1 Detail

LACS Plot; HA

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹H	DSS	methyl protons	internal	direct	1.0
¹³C	DSS	methyl protons	internal	indirect	0.2514495
¹⁵N	DSS	methyl protons	internal	indirect	0.1013291

Referencing offset: 0.01 ppm, Outliers: 1 Detail

Protein Blocks Logo

Calculated from 20 models in PDB: 2MLE, Strand ID: C Detail

Release date

2014-03-09

Citation

The dilated cardiomyopathy G159D mutation in cardiac troponin C weakens the anchoring interaction with troponin I
Baryshnikova, O.K., Robertson, I.M., Mercier, P., Sykes, B.D.
Biochemistry (2008), 47, 10950-10960, PubMed 18803402 , DOI 10.1021/bi801165c , Abstract

Related entities 1. cCTnC, : 1 : 2 : 14 : 490 entities Detail

Interaction partners 1. cCTnC, : 8 interactors Detail

More details for 8 interactors identified by 5 citations

Experiments performed 16 experiments Detail

1 2D 1H-15N HSQC

Instrument

Varian INOVA - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 6.7

#	Name	Isotope labeling	Concentration
1	cCTnC	[U-95% 13C; U-95% 15N]	0.5 mM
2	Calcium	natural abundance	2 mM
3	DSS	natural abundance	0.2 mM
4	potassium chloride	natural abundance	100 mM
5	sodium azide	natural abundance	5 mM
6	imidazole	natural abundance	10 mM
7	troponin I(34-71)	natural abundance	1.2 mM
8	H2O	natural abundance	90 %
9	D2O	natural abundance	10 %

2 2D DQF-COSY

Instrument

Varian INOVA - 500 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 273 K, pH 6.7

#	Name	Isotope labeling	Concentration
10	cCTnC	[U-95% 13C; U-95% 15N]	0.5 mM
11	Calcium	natural abundance	2 mM
12	DSS	natural abundance	0.2 mM
13	potassium chloride	natural abundance	100 mM
14	sodium azide	natural abundance	5 mM
15	imidazole	natural abundance	0.5 mM
16	troponin I(34-71)	natural abundance	1.2 mM
17	imidazole	[U-2H]	9.5 mM
18	D2O	natural abundance	100 %

3 2D 1H-1H NOESY

Instrument

Varian INOVA - 500 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 273 K, pH 6.7

#	Name	Isotope labeling	Concentration
10	cCTnC	[U-95% 13C; U-95% 15N]	0.5 mM
11	Calcium	natural abundance	2 mM
12	DSS	natural abundance	0.2 mM
13	potassium chloride	natural abundance	100 mM
14	sodium azide	natural abundance	5 mM
15	imidazole	natural abundance	0.5 mM
16	troponin I(34-71)	natural abundance	1.2 mM
17	imidazole	[U-2H]	9.5 mM
18	D2O	natural abundance	100 %

4 3D CBCA(CO)NH

Instrument

Varian INOVA - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 6.7

#	Name	Isotope labeling	Concentration
1	cCTnC	[U-95% 13C; U-95% 15N]	0.5 mM
2	Calcium	natural abundance	2 mM
3	DSS	natural abundance	0.2 mM
4	potassium chloride	natural abundance	100 mM
5	sodium azide	natural abundance	5 mM
6	imidazole	natural abundance	10 mM
7	troponin I(34-71)	natural abundance	1.2 mM
8	H2O	natural abundance	90 %
9	D2O	natural abundance	10 %

5 3D C(CO)NH

Instrument

Varian INOVA - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 6.7

#	Name	Isotope labeling	Concentration
1	cCTnC	[U-95% 13C; U-95% 15N]	0.5 mM
2	Calcium	natural abundance	2 mM
3	DSS	natural abundance	0.2 mM
4	potassium chloride	natural abundance	100 mM
5	sodium azide	natural abundance	5 mM
6	imidazole	natural abundance	10 mM
7	troponin I(34-71)	natural abundance	1.2 mM
8	H2O	natural abundance	90 %
9	D2O	natural abundance	10 %

6 3D HNCACB

Instrument

Varian INOVA - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 6.7

#	Name	Isotope labeling	Concentration
1	cCTnC	[U-95% 13C; U-95% 15N]	0.5 mM
2	Calcium	natural abundance	2 mM
3	DSS	natural abundance	0.2 mM
4	potassium chloride	natural abundance	100 mM
5	sodium azide	natural abundance	5 mM
6	imidazole	natural abundance	10 mM
7	troponin I(34-71)	natural abundance	1.2 mM
8	H2O	natural abundance	90 %
9	D2O	natural abundance	10 %

7 3D H(CCO)NH

Instrument

Varian INOVA - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 6.7

#	Name	Isotope labeling	Concentration
1	cCTnC	[U-95% 13C; U-95% 15N]	0.5 mM
2	Calcium	natural abundance	2 mM
3	DSS	natural abundance	0.2 mM
4	potassium chloride	natural abundance	100 mM
5	sodium azide	natural abundance	5 mM
6	imidazole	natural abundance	10 mM
7	troponin I(34-71)	natural abundance	1.2 mM
8	H2O	natural abundance	90 %
9	D2O	natural abundance	10 %

8 3D HCCH-TOCSY

Instrument

Varian INOVA - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 6.7

#	Name	Isotope labeling	Concentration
1	cCTnC	[U-95% 13C; U-95% 15N]	0.5 mM
2	Calcium	natural abundance	2 mM
3	DSS	natural abundance	0.2 mM
4	potassium chloride	natural abundance	100 mM
5	sodium azide	natural abundance	5 mM
6	imidazole	natural abundance	10 mM
7	troponin I(34-71)	natural abundance	1.2 mM
8	H2O	natural abundance	90 %
9	D2O	natural abundance	10 %

9 3D HNHA

Instrument

Varian INOVA - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 6.7

#	Name	Isotope labeling	Concentration
1	cCTnC	[U-95% 13C; U-95% 15N]	0.5 mM
2	Calcium	natural abundance	2 mM
3	DSS	natural abundance	0.2 mM
4	potassium chloride	natural abundance	100 mM
5	sodium azide	natural abundance	5 mM
6	imidazole	natural abundance	10 mM
7	troponin I(34-71)	natural abundance	1.2 mM
8	H2O	natural abundance	90 %
9	D2O	natural abundance	10 %

10 3D HNHB

Instrument

Varian INOVA - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 6.7

#	Name	Isotope labeling	Concentration
1	cCTnC	[U-95% 13C; U-95% 15N]	0.5 mM
2	Calcium	natural abundance	2 mM
3	DSS	natural abundance	0.2 mM
4	potassium chloride	natural abundance	100 mM
5	sodium azide	natural abundance	5 mM
6	imidazole	natural abundance	10 mM
7	troponin I(34-71)	natural abundance	1.2 mM
8	H2O	natural abundance	90 %
9	D2O	natural abundance	10 %

11 3D 1H-15N NOESY

Instrument

Varian INOVA - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 6.7

#	Name	Isotope labeling	Concentration
1	cCTnC	[U-95% 13C; U-95% 15N]	0.5 mM
2	Calcium	natural abundance	2 mM
3	DSS	natural abundance	0.2 mM
4	potassium chloride	natural abundance	100 mM
5	sodium azide	natural abundance	5 mM
6	imidazole	natural abundance	10 mM
7	troponin I(34-71)	natural abundance	1.2 mM
8	H2O	natural abundance	90 %
9	D2O	natural abundance	10 %

12 3D 1H-15N TOCSY

Instrument

Varian INOVA - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 6.7

#	Name	Isotope labeling	Concentration
1	cCTnC	[U-95% 13C; U-95% 15N]	0.5 mM
2	Calcium	natural abundance	2 mM
3	DSS	natural abundance	0.2 mM
4	potassium chloride	natural abundance	100 mM
5	sodium azide	natural abundance	5 mM
6	imidazole	natural abundance	10 mM
7	troponin I(34-71)	natural abundance	1.2 mM
8	H2O	natural abundance	90 %
9	D2O	natural abundance	10 %

13 3D 1H-13C NOESY

Instrument

Varian INOVA - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 6.7

#	Name	Isotope labeling	Concentration
1	cCTnC	[U-95% 13C; U-95% 15N]	0.5 mM
2	Calcium	natural abundance	2 mM
3	DSS	natural abundance	0.2 mM
4	potassium chloride	natural abundance	100 mM
5	sodium azide	natural abundance	5 mM
6	imidazole	natural abundance	10 mM
7	troponin I(34-71)	natural abundance	1.2 mM
8	H2O	natural abundance	90 %
9	D2O	natural abundance	10 %

14 2D 13C,15N Filtered NOESY

Instrument

Varian INOVA - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 6.7

#	Name	Isotope labeling	Concentration
1	cCTnC	[U-95% 13C; U-95% 15N]	0.5 mM
2	Calcium	natural abundance	2 mM
3	DSS	natural abundance	0.2 mM
4	potassium chloride	natural abundance	100 mM
5	sodium azide	natural abundance	5 mM
6	imidazole	natural abundance	10 mM
7	troponin I(34-71)	natural abundance	1.2 mM
8	H2O	natural abundance	90 %
9	D2O	natural abundance	10 %

15 2D 13C,15N Filtered TOCSY

Instrument

Varian INOVA - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 6.7

#	Name	Isotope labeling	Concentration
1	cCTnC	[U-95% 13C; U-95% 15N]	0.5 mM
2	Calcium	natural abundance	2 mM
3	DSS	natural abundance	0.2 mM
4	potassium chloride	natural abundance	100 mM
5	sodium azide	natural abundance	5 mM
6	imidazole	natural abundance	10 mM
7	troponin I(34-71)	natural abundance	1.2 mM
8	H2O	natural abundance	90 %
9	D2O	natural abundance	10 %

16 3D 13C Edited, Filtered NOESY

Instrument

Varian INOVA - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 6.7

#	Name	Isotope labeling	Concentration
1	cCTnC	[U-95% 13C; U-95% 15N]	0.5 mM
2	Calcium	natural abundance	2 mM
3	DSS	natural abundance	0.2 mM
4	potassium chloride	natural abundance	100 mM
5	sodium azide	natural abundance	5 mM
6	imidazole	natural abundance	10 mM
7	troponin I(34-71)	natural abundance	1.2 mM
8	H2O	natural abundance	90 %
9	D2O	natural abundance	10 %

NMR combined restraints 4 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_19816_2mle.nef
Input source #2: Coordindates	2mle.cif
Diamagnetism of the molecular assembly	False (excluding Oxygen atoms)
Whether the assembly has a disulfide bond	None
Whether the assembly has a other bond	True (see coodinates for details)
Whether the assembly contains a cyclic polymer	None
Overall data processing status	Warning

Disulfide bonds

None

Other bonds (neither disulfide, covalent nor hydrogen bonds, e.g. Zinc–sulphur bond)

Ptnr_site_1	Ptnr_site_2	Redox_state_prediction_1	Redox_state_prediction_2	Distance (Å)
1:56:ASP:OD2	2:1:CA:CA	unknown	unknown	n/a
1:63:GLU:OE1	2:1:CA:CA	unknown	unknown	n/a
1:27:GLU:OE2	2:2:CA:CA	unknown	unknown	n/a
1:20:ASP:OD1	2:2:CA:CA	unknown	unknown	n/a
1:20:ASP:OD2	2:2:CA:CA	unknown	unknown	n/a
1:27:GLU:OE1	2:2:CA:CA	unknown	unknown	n/a
1:63:GLU:OE2	2:1:CA:CA	unknown	unknown	n/a
1:56:ASP:OD1	2:1:CA:CA	unknown	unknown	n/a

Non-standard residues

Chain_ID	Seq_ID	Comp_ID	Chem_comp_name	Experimental evidences
A	1	CA	CALCIUM ION	None
A	2	CA	CALCIUM ION	None

Sequence alignments

Entity_assembly_ID (NMR): C vs Auth_asym_ID (model): C

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
C	C	72	0	0	100.0

Content subtype: combined_19816_2mle.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Covalent bonds	assembly	OK	8		No information
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	617		100.0 (chain: C, length: 72)
1	Distance restraints	CNS/XPLOR_distance_constraints_3	Warning	1489 (1)	noe	98.6 (chain: C, length: 72)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_2	Warning	82 (76)	.	68.1 (chain: C, length: 72)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: C, Chain length: 72, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 331
  - ¹³C chemical shifts: 216
  - ¹⁵N chemical shifts: 70
- Completeness of assignments
  - Entity_assemble_ID: C
- Rotameric state of ILE , LEU, and VAL
- Histogram of normalized assigned chemical shifts
- Random coil index and derived parameters (S² and NMR RMSD)
  - Chain_ID: C

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	438	331	75.6
¹³C chemical shifts	323	216	66.9
¹⁵N chemical shifts	78	70	89.7

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	150	143	95.3
¹³C chemical shifts	144	71	49.3
¹⁵N chemical shifts	72	70	97.2

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	288	188	65.3
¹³C chemical shifts	179	145	81.0
¹⁵N chemical shifts	6	0	0.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	36	36	100.0
¹³C chemical shifts	36	36	100.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	28	10	35.7
¹³C chemical shifts	28	0	0.0

Covalent bonds

Saveframe: assembly
- Status: OK

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_3
- Status: Warning
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: C, Chain length: 72, Sequence coverage: 98.6%
- Total number of restraints: 1489
- Weight of restraints: 1.0 (1489)
- Potential type of restraints: square-well-parabolic (1489)
- Range of distance target values: 2.54, 3.9 (Å)
- Histogram of distance target values
- Histogram of discrepancy in distance target values
- Distance restraints per residue
  - Chain_ID: A
    None
  - Chain_ID: C
- Distance restraints on contact map

Dihedral angle restraints

Saveframe: CNS/XPLOR_dihedral_2
- Status: Warning
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: C, Chain length: 72, Sequence coverage: 68.1%
- Total number of restraints: 76
- Total number of restraints per polymer type: 76
- Weight of restraints: 1.0 (76)
- Potential type of restraints: square-well-parabolic (76)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: C

Keywords troponin C, metal binding protein, troponin I, EF-hand

Search

Query history

Resources

Search for primary databases

Search for subsidiary databases

Display

Hits per page

Statistics

Query Changes will take effect after "OK" button is selected.

Maximum hits

Default conjunction operator

Omni-box

Search filter

Sequence search (BLAST)

E-value

Query sequence coverage

Miscellaneous

The number of previewed publications

Completeness of assigned chemical shift

Sequence chart about top aligned regions

Sequence chart about interacting regions

Hit context with highlight

Link destinations for BMRB, PDB and EMDB

Found 1 Document (2.166 seconds)

BMRB: 19816

Sample #1

Sample #2

Chemical shift reference

Chemical shift reference

Chemical shift reference

Related entities 1. cCTnC, : 1 : 2 : 14 : 490 entities Detail

Interaction partners 1. cCTnC, : 8 interactors Detail

Experiments performed 16 experiments Detail

Instrument

Sample

Instrument

Sample

Instrument

Sample

Instrument

Sample

Instrument

Sample

Instrument

Sample

Instrument

Sample

Instrument

Sample

Instrument

Sample

Instrument

Sample

Instrument

Sample

Instrument

Sample

Instrument

Sample

Instrument

Sample

Instrument

Sample

Instrument

Sample

NMR combined restraints 4 contents Detail