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Found 1 Document (0.564 seconds)

BMRB: 30308

5W88

NMR structure of the N-domain of troponin C bound to switch region of troponin I and 3-methyldiphenylamine

Authors

Cai, F., Hwang, P.M., Sykes, B.D.

Assembly

Troponin C, slow skeletal and cardiac muscles, Troponin I, cardiac muscle

Entity

1. Troponin C, slow skeletal and cardiac muscles, Troponin I, cardiac muscle, entity 1 (polymer, Thiol state: not present), 120 monomers, 13477.24 Da Detail

MDDIYKAAVE QLTEEQKNEF KAAFDIFVLG AEDGSISTKE LGKVMRMLGQ NPTPEELQEM IDEVDEDGSG TVDFDEFLVM MVRSMKDDSK GKFKRPTLRR VRISADAMMQ ALLGARAKGH

2. Troponin C, slow skeletal and cardiac muscles, Troponin I, cardiac muscle, entity 9XG (non-polymer), 183.249 Da

Total weight

13660.489 Da

Max. entity weight

13477.24 Da

Source organism

Homo sapiens

Exptl. method

solution NMR

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 99.2 %, Completeness: 92.7 %, Completeness (bb): 97.1 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	92.7 % (1284 of 1385)	92.0 % (668 of 726)	94.4 % (505 of 535)	89.5 % (111 of 124)
Backbone	97.1 % (693 of 714)	97.2 % (239 of 246)	97.7 % (343 of 351)	94.9 % (111 of 117)
Sidechain	89.6 % (701 of 782)	89.4 % (429 of 480)	92.2 % (272 of 295)	0.0 % (0 of 7)
Aromatic	44.4 % (32 of 72)	44.4 % (16 of 36)	44.4 % (16 of 36)
Methyl	100.0 % (118 of 118)	100.0 % (59 of 59)	100.0 % (59 of 59)

1. entity 1

MDDIYKAAVE QLTEEQKNEF KAAFDIFVLG AEDGSISTKE LGKVMRMLGQ NPTPEELQEM IDEVDEDGSG TVDFDEFLVM MVRSMKDDSK GKFKRPTLRR VRISADAMMQ ALLGARAKGH

Show sample condition

Sample #1

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 303 K, pH 6.8, Details 0.25 mM [U-15N] cChimera_protein, 100 mM potassium chloride, 10 mM imidazole, 10 mM calcium chloride, 0.25 mM [U-99% 2H] DSS, 0.5 mM 3-methyldiphenylamine, 95% H2O/5% D2O

#	Name	Isotope labeling	Concentration
1	3-methyldiphenylamine	natural abundance	0.5 mM
2	DSS	[U-99% 2H]	0.25 mM
3	cChimera_protein	[U-15N]	0.25 (±0.05) mM
4	calcium chloride	natural abundance	10 mM
5	imidazole	natural abundance	10 mM
6	potassium chloride	natural abundance	100 mM

Sample #2

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 303 K, pH 6.8, Details 0.5 mM [U-13C; U-15N] cChimera_protein, 100 mM potassium chloride, 10 mM imidazole, 10 mM calcium chloride, 0.25 mM [U-99% 2H] DSS, 0.8 mM 3-methyldiphenylamine, 95% H2O/5% D2O

#	Name	Isotope labeling	Concentration
7	3-methyldiphenylamine	natural abundance	0.8 mM
8	DSS	[U-99% 2H]	0.25 mM
9	cChimera_protein	[U-13C; U-15N]	0.5 (±0.1) mM
10	calcium chloride	natural abundance	10 mM
11	imidazole	natural abundance	10 mM
12	potassium chloride	natural abundance	100 mM

Sample #3

Solvent system 100% D2O, Pressure 1 atm, Temperature 303 K, pH 6.8, Details 0.5 mM [U-13C; U-15N] cChimera_protein, 100 mM potassium chloride, 10 mM [U-99% 2H] imidazole, 10 mM calcium chloride, 0.25 mM [U-99% 2H] DSS, 0.8 mM 3-methyldiphenylamine, 100% D2O

#	Name	Isotope labeling	Concentration
13	3-methyldiphenylamine	natural abundance	0.8 mM
14	DSS	[U-99% 2H]	0.25 mM
15	cChimera_protein	[U-13C; U-15N]	0.5 (±0.1) mM
16	calcium chloride	natural abundance	10 mM
17	imidazole	[U-99% 2H]	10 mM
18	potassium chloride	natural abundance	100 mM

Sample #4

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 303 K, pH 6.8, Details 0.5 mM [U-10% 13C; U-100% 15N] cChimera_protein, 100 mM potassium chloride, 10 mM imidazole, 10 mM calcium chloride, 0.25 mM [U-99% 2H] DSS, 0.8 mM 3-methyldiphenylamine, 95% H2O/5% D2O

#	Name	Isotope labeling	Concentration
19	3-methyldiphenylamine	natural abundance	0.8 mM
20	DSS	[U-99% 2H]	0.25 mM
21	cChimera_protein	[U-10% 13C; U-100% 15N]	0.5 (±0.1) mM
22	calcium chloride	natural abundance	10 mM
23	imidazole	natural abundance	10 mM
24	potassium chloride	natural abundance	100 mM

LACS Plot; CA

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

Referencing offset: -0.04 ppm, Outliers: 1 Detail

LACS Plot; CB

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

Referencing offset: -0.04 ppm, Outliers: 1 Detail

LACS Plot; HA

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

Referencing offset: 0.0 ppm, Outliers: 3 Detail

LACS Plot; CO

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

Referencing offset: -0.45 ppm, Outliers: 2 Detail

Release date

2017-07-05

Citation

Structures reveal details of small molecule binding to cardiac troponin
Cai, F., Li, M.X., Pineda-Sanabria, S.E., Gelozia, S., Lindert, S., West, F., Sykes, B.D., Hwang, P.M.
J. Mol. Cell. Cardiol. (2016), 101, 134-144, PubMed 27825981 , DOI 10.1016/j.yjmcc.2016.10.016 , Abstract

Related entities 1. Troponin C, slow skeletal and cardiac muscles, Troponin I, cardiac muscle, entity 1, : 1 : 7 : 1 : 27 entities Detail

Experiments performed 15 experiments Detail

1 2D 1H-15N HSQC

Instrument

Varian INOVA - 500 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 303 K, pH 6.8, Details 0.25 mM [U-15N] cChimera_protein, 100 mM potassium chloride, 10 mM imidazole, 10 mM calcium chloride, 0.25 mM [U-99% 2H] DSS, 0.5 mM 3-methyldiphenylamine, 95% H2O/5% D2O

#	Name	Isotope labeling	Concentration
1	3-methyldiphenylamine	natural abundance	0.5 mM
2	DSS	[U-99% 2H]	0.25 mM
3	cChimera_protein	[U-15N]	0.25 (±0.05) mM
4	calcium chloride	natural abundance	10 mM
5	imidazole	natural abundance	10 mM
6	potassium chloride	natural abundance	100 mM

2 3D HNHB

Instrument

Varian INOVA - 500 MHz

Sample

#	Name	Isotope labeling	Concentration
1	3-methyldiphenylamine	natural abundance	0.5 mM
2	DSS	[U-99% 2H]	0.25 mM
3	cChimera_protein	[U-15N]	0.25 (±0.05) mM
4	calcium chloride	natural abundance	10 mM
5	imidazole	natural abundance	10 mM
6	potassium chloride	natural abundance	100 mM

3 3D 1H-15N NOESY

Instrument

Varian INOVA - 500 MHz

Sample

#	Name	Isotope labeling	Concentration
1	3-methyldiphenylamine	natural abundance	0.5 mM
2	DSS	[U-99% 2H]	0.25 mM
3	cChimera_protein	[U-15N]	0.25 (±0.05) mM
4	calcium chloride	natural abundance	10 mM
5	imidazole	natural abundance	10 mM
6	potassium chloride	natural abundance	100 mM

4 3D CBCA(CO)NH

Instrument

Varian INOVA - 500 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 303 K, pH 6.8, Details 0.5 mM [U-13C; U-15N] cChimera_protein, 100 mM potassium chloride, 10 mM imidazole, 10 mM calcium chloride, 0.25 mM [U-99% 2H] DSS, 0.8 mM 3-methyldiphenylamine, 95% H2O/5% D2O

#	Name	Isotope labeling	Concentration
7	3-methyldiphenylamine	natural abundance	0.8 mM
8	DSS	[U-99% 2H]	0.25 mM
9	cChimera_protein	[U-13C; U-15N]	0.5 (±0.1) mM
10	calcium chloride	natural abundance	10 mM
11	imidazole	natural abundance	10 mM
12	potassium chloride	natural abundance	100 mM

5 3D HNCACB

Instrument

Varian INOVA - 500 MHz

Sample

#	Name	Isotope labeling	Concentration
7	3-methyldiphenylamine	natural abundance	0.8 mM
8	DSS	[U-99% 2H]	0.25 mM
9	cChimera_protein	[U-13C; U-15N]	0.5 (±0.1) mM
10	calcium chloride	natural abundance	10 mM
11	imidazole	natural abundance	10 mM
12	potassium chloride	natural abundance	100 mM

6 3D HNCO

Instrument

Varian INOVA - 500 MHz

Sample

#	Name	Isotope labeling	Concentration
7	3-methyldiphenylamine	natural abundance	0.8 mM
8	DSS	[U-99% 2H]	0.25 mM
9	cChimera_protein	[U-13C; U-15N]	0.5 (±0.1) mM
10	calcium chloride	natural abundance	10 mM
11	imidazole	natural abundance	10 mM
12	potassium chloride	natural abundance	100 mM

7 3D HNCACO

Instrument

Varian INOVA - 500 MHz

Sample

#	Name	Isotope labeling	Concentration
7	3-methyldiphenylamine	natural abundance	0.8 mM
8	DSS	[U-99% 2H]	0.25 mM
9	cChimera_protein	[U-13C; U-15N]	0.5 (±0.1) mM
10	calcium chloride	natural abundance	10 mM
11	imidazole	natural abundance	10 mM
12	potassium chloride	natural abundance	100 mM

8 3D C(CO)NH

Instrument

Varian INOVA - 500 MHz

Sample

#	Name	Isotope labeling	Concentration
7	3-methyldiphenylamine	natural abundance	0.8 mM
8	DSS	[U-99% 2H]	0.25 mM
9	cChimera_protein	[U-13C; U-15N]	0.5 (±0.1) mM
10	calcium chloride	natural abundance	10 mM
11	imidazole	natural abundance	10 mM
12	potassium chloride	natural abundance	100 mM

9 3D H(CCO)NH

Instrument

Varian INOVA - 500 MHz

Sample

#	Name	Isotope labeling	Concentration
7	3-methyldiphenylamine	natural abundance	0.8 mM
8	DSS	[U-99% 2H]	0.25 mM
9	cChimera_protein	[U-13C; U-15N]	0.5 (±0.1) mM
10	calcium chloride	natural abundance	10 mM
11	imidazole	natural abundance	10 mM
12	potassium chloride	natural abundance	100 mM

10 2D 1H-13C HSQC

Instrument

Varian INOVA - 500 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 303 K, pH 6.8, Details 0.5 mM [U-10% 13C; U-100% 15N] cChimera_protein, 100 mM potassium chloride, 10 mM imidazole, 10 mM calcium chloride, 0.25 mM [U-99% 2H] DSS, 0.8 mM 3-methyldiphenylamine, 95% H2O/5% D2O

#	Name	Isotope labeling	Concentration
19	3-methyldiphenylamine	natural abundance	0.8 mM
20	DSS	[U-99% 2H]	0.25 mM
21	cChimera_protein	[U-10% 13C; U-100% 15N]	0.5 (±0.1) mM
22	calcium chloride	natural abundance	10 mM
23	imidazole	natural abundance	10 mM
24	potassium chloride	natural abundance	100 mM

11 2D 1H-13C HSQC

Instrument

Varian INOVA - 800 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 303 K, pH 6.8, Details 0.5 mM [U-13C; U-15N] cChimera_protein, 100 mM potassium chloride, 10 mM [U-99% 2H] imidazole, 10 mM calcium chloride, 0.25 mM [U-99% 2H] DSS, 0.8 mM 3-methyldiphenylamine, 100% D2O

#	Name	Isotope labeling	Concentration
13	3-methyldiphenylamine	natural abundance	0.8 mM
14	DSS	[U-99% 2H]	0.25 mM
15	cChimera_protein	[U-13C; U-15N]	0.5 (±0.1) mM
16	calcium chloride	natural abundance	10 mM
17	imidazole	[U-99% 2H]	10 mM
18	potassium chloride	natural abundance	100 mM

12 3D 1H-13C NOESY

Instrument

Varian INOVA - 800 MHz

Sample

#	Name	Isotope labeling	Concentration
13	3-methyldiphenylamine	natural abundance	0.8 mM
14	DSS	[U-99% 2H]	0.25 mM
15	cChimera_protein	[U-13C; U-15N]	0.5 (±0.1) mM
16	calcium chloride	natural abundance	10 mM
17	imidazole	[U-99% 2H]	10 mM
18	potassium chloride	natural abundance	100 mM

13 3D 1H-13C NOESY aromatic

Instrument

Varian INOVA - 800 MHz

Sample

#	Name	Isotope labeling	Concentration
13	3-methyldiphenylamine	natural abundance	0.8 mM
14	DSS	[U-99% 2H]	0.25 mM
15	cChimera_protein	[U-13C; U-15N]	0.5 (±0.1) mM
16	calcium chloride	natural abundance	10 mM
17	imidazole	[U-99% 2H]	10 mM
18	potassium chloride	natural abundance	100 mM

14 2D 13C,15N-double-filtered NOESY

Instrument

Varian INOVA - 800 MHz

Sample

#	Name	Isotope labeling	Concentration
13	3-methyldiphenylamine	natural abundance	0.8 mM
14	DSS	[U-99% 2H]	0.25 mM
15	cChimera_protein	[U-13C; U-15N]	0.5 (±0.1) mM
16	calcium chloride	natural abundance	10 mM
17	imidazole	[U-99% 2H]	10 mM
18	potassium chloride	natural abundance	100 mM

15 3D 13C-filtered NOESY

Instrument

Varian INOVA - 800 MHz

Sample

#	Name	Isotope labeling	Concentration
13	3-methyldiphenylamine	natural abundance	0.8 mM
14	DSS	[U-99% 2H]	0.25 mM
15	cChimera_protein	[U-13C; U-15N]	0.5 (±0.1) mM
16	calcium chloride	natural abundance	10 mM
17	imidazole	[U-99% 2H]	10 mM
18	potassium chloride	natural abundance	100 mM

NMR combined restraints 3 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints	combined_30308_5w88.nef
Input source #2: Coordindates	5w88.cif
Diamagnetism of the molecular assembly	True (excluding Oxygen atoms)
Whether the assembly has a disulfide bond	None
Whether the assembly has a other bond	None
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)

None

Non-standard residues

Chain_ID	Seq_ID	Comp_ID	Chem_comp_name	Experimental evidences
B	1	9XG	3-methyl-N-phenylaniline	None

Sequence alignments

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

--------10--------20--------30--------40--------50--------60--------70--------80--------90--140-----
MDDIYKAAVEQLTEEQKNEFKAAFDIFVLGAEDGSISTKELGKVMRMLGQNPTPEELQEMIDEVDEDGSGTVDFDEFLVMMVRSMKDDSKGKFKRPTLRR
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MDDIYKAAVEQLTEEQKNEFKAAFDIFVLGAEDGSISTKELGKVMRMLGQNPTPEELQEMIDEVDEDGSGTVDFDEFLVMMVRSMKDDSKGKFKRPTLRR
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100

--150-------160-----
VRISADAMMQALLGARAKGH
||||||||||||||||||||
VRISADAMMQALLGARAKGH
-------110-------120

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	120	0	0	100.0

Content subtype: combined_30308_5w88.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	1285		99.2 (chain: A, length: 120)
1	Distance restraints	CNS/XPLOR_distance_constraints_2	Warning	2267 (1)	noe	75.0 (chain: A, length: 120)

Assigned chemical shifts

Saveframe: assigned_chemical_shifts_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 120, Sequence coverage: 99.2%
- Total number of assignments
  - ¹H chemical shifts: 669
  - ¹³C chemical shifts: 505
  - ¹⁵N chemical shifts: 111
- Completeness of assignments
  - Entity_assemble_ID: A
- Peptide bond of PRO
- 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: A

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	726	668	92.0
¹³C chemical shifts	535	505	94.4
¹⁵N chemical shifts	131	111	84.7

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	246	239	97.2
¹³C chemical shifts	240	233	97.1
¹⁵N chemical shifts	117	111	94.9

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	480	429	89.4
¹³C chemical shifts	295	272	92.2
¹⁵N chemical shifts	14	0	0.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	68	68	100.0
¹³C chemical shifts	68	68	100.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	36	16	44.4
¹³C chemical shifts	36	16	44.4

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_2
- Status: Warning
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 120, Sequence coverage: 75.0%
- Total number of restraints: 2227
- Weight of restraints: 1.0 (2227)
- Potential type of restraints: square-well-parabolic (2227)
- Range of distance target values: 1.47, 5.42 (Å)
- Histogram of distance target values
- Histogram of discrepancy in distance target values
- Distance restraints per residue
  - Chain_ID: A
  - Chain_ID: B
    None
- Distance restraints on contact map

Keywords EF hand, METAL BINDING PROTEIN, calcium binding protein, calcium sensitizer, cardiac troponin

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Found 1 Document (0.564 seconds)

BMRB: 30308

Sample #1

Sample #2

Sample #3

Sample #4

Chemical shift reference

Chemical shift reference

Chemical shift reference

Chemical shift reference

Related entities 1. Troponin C, slow skeletal and cardiac muscles, Troponin I, cardiac muscle, entity 1, : 1 : 7 : 1 : 27 entities Detail

Experiments performed 15 experiments Detail

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NMR combined restraints 3 contents Detail