BMRBj - BMREntryMaster

Found 1 Document (0.353 seconds)

BMRB: 30801

7KAA

NMR solution structures of tirasemtiv drug bound to a fast skeletal troponin C-troponin I complex

Authors

Mercier, P., Li, M.X., Hartman, J.J., Sykes, B.D.

Assembly

Troponin C, skeletal muscle,Troponin I, fast skeletal muscle chimera

Entity

1. Troponin C, skeletal muscle,Troponin I, fast skeletal muscle chimera, entity 1 (polymer), 152 monomers, 17067.39 Da Detail

MASMTDQQAE ARSYLSEEMI AEFKAAFDMF DADGGGDISV KELGTVMRML GQTPTKEELD AIIEEVDEDG SGTIDFEEFL VMMVRQMKED AGGAGGKLFD LRGKFKRPPL RRVRMSADAM LKALLGSKHK VCMDLRANLK QVKKEDHHHH HH

2. Troponin C, skeletal muscle,Troponin I, fast skeletal muscle chimera, entity CA (non-polymer), 40.078 Da
3. Troponin C, skeletal muscle,Troponin I, fast skeletal muscle chimera, entity W97 (non-polymer), 230.266 Da

Total weight

17337.734 Da

Max. entity weight

17067.39 Da

Source organism

Homo sapiens

Exptl. method

solution NMR

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 91.4 %, Completeness: 73.0 %, Completeness (bb): 76.7 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	73.0 % (1282 of 1755)	76.7 % (701 of 914)	64.8 % (439 of 677)	86.6 % (142 of 164)
Backbone	76.7 % (695 of 906)	88.5 % (278 of 314)	63.4 % (281 of 443)	91.3 % (136 of 149)
Sidechain	72.0 % (711 of 988)	70.5 % (423 of 600)	75.6 % (282 of 373)	40.0 % (6 of 15)
Aromatic	7.5 % (8 of 106)	15.1 % (8 of 53)	0.0 % (0 of 53)
Methyl	93.7 % (133 of 142)	91.5 % (65 of 71)	95.8 % (68 of 71)

1. entity 1

MASMTDQQAE ARSYLSEEMI AEFKAAFDMF DADGGGDISV KELGTVMRML GQTPTKEELD AIIEEVDEDG SGTIDFEEFL VMMVRQMKED AGGAGGKLFD LRGKFKRPPL RRVRMSADAM LKALLGSKHK VCMDLRANLK QVKKEDHHHH HH

Show sample condition

Sample

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.7, Details 0.5 mM [U-13C; U-15N] TroponinC-Troponin I chimera, 10 mM Imidazole, 100 mM KCl, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	TroponinC-Troponin I chimera	[U-13C; U-15N]	0.5 mM
2	Imidazole	natural abundance	10 mM
3	KCl	natural abundance	100 mM

Release date

2020-10-05

Citation

Structural Basis of Tirasemtiv Activation of Fast Skeletal Muscle
Li, M.X., Mercier, P., Hartman, J.J., Sykes, B.D.
J. Med. Chem. (2021), 64, 3026-3034, PubMed 33703886 , DOI 10.1021/acs.jmedchem.0c01412 , Abstract

Related entities 1. Troponin C, skeletal muscle,Troponin I, fast skeletal muscle chimera, entity 1, : 1 : 16 entities Detail

Experiments performed 10 experiments Detail

1 2D 1H-15N HSQC NH2 only

Instrument

Varian INOVA - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.7, Details 0.5 mM [U-13C; U-15N] TroponinC-Troponin I chimera, 10 mM Imidazole, 100 mM KCl, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	TroponinC-Troponin I chimera	[U-13C; U-15N]	0.5 mM
2	Imidazole	natural abundance	10 mM
3	KCl	natural abundance	100 mM

2 2D 1H-13C HSQC aromatic

Instrument

Varian INOVA - 800 MHz

Sample

#	Name	Isotope labeling	Concentration
1	TroponinC-Troponin I chimera	[U-13C; U-15N]	0.5 mM
2	Imidazole	natural abundance	10 mM
3	KCl	natural abundance	100 mM

3 3D CBCA(CO)NH

Instrument

Varian INOVA - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	TroponinC-Troponin I chimera	[U-13C; U-15N]	0.5 mM
2	Imidazole	natural abundance	10 mM
3	KCl	natural abundance	100 mM

4 3D HNCACB

Instrument

Varian INOVA - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	TroponinC-Troponin I chimera	[U-13C; U-15N]	0.5 mM
2	Imidazole	natural abundance	10 mM
3	KCl	natural abundance	100 mM

5 3D C(CO)NH

Instrument

Varian INOVA - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	TroponinC-Troponin I chimera	[U-13C; U-15N]	0.5 mM
2	Imidazole	natural abundance	10 mM
3	KCl	natural abundance	100 mM

6 3D H(CCO)NH

Instrument

Varian INOVA - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	TroponinC-Troponin I chimera	[U-13C; U-15N]	0.5 mM
2	Imidazole	natural abundance	10 mM
3	KCl	natural abundance	100 mM

7 3D 1H-13C NOESY aliphatic

Instrument

Varian INOVA - 800 MHz

Sample

#	Name	Isotope labeling	Concentration
1	TroponinC-Troponin I chimera	[U-13C; U-15N]	0.5 mM
2	Imidazole	natural abundance	10 mM
3	KCl	natural abundance	100 mM

8 3D 1H-15N NOESY aliphatic

Instrument

Varian INOVA - 800 MHz

Sample

#	Name	Isotope labeling	Concentration
1	TroponinC-Troponin I chimera	[U-13C; U-15N]	0.5 mM
2	Imidazole	natural abundance	10 mM
3	KCl	natural abundance	100 mM

9 3D 1H-13C NOESY CNfiltered

Instrument

Varian INOVA - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	TroponinC-Troponin I chimera	[U-13C; U-15N]	0.5 mM
2	Imidazole	natural abundance	10 mM
3	KCl	natural abundance	100 mM

10 2D 1H-15N HSQC CNfiltered

Instrument

Varian INOVA - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	TroponinC-Troponin I chimera	[U-13C; U-15N]	0.5 mM
2	Imidazole	natural abundance	10 mM
3	KCl	natural abundance	100 mM

Chemical shift validation 5 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr30801_3.str
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

None

Content subtype: bmr30801_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	1426		91.4 (chain: 1, length: 152)
1	Chemical shift references	chem_shift_reference_1	OK	3		No information

Assigned chemical shifts

Saveframe: assigned_chemical_shifts_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 152, Sequence coverage: 91.4%
- Total number of assignments
  - ¹H chemical shifts: 861
  - ¹⁵N chemical shifts: 142
  - ¹³C chemical shifts: 423
- Completeness of assignments
  - Entity_assemble_ID: 1
- 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: 1

Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
67	ASP	CG	2.683

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	914	707	77.4
¹⁵N chemical shifts	164	142	86.6
¹³C chemical shifts	677	422	62.3

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	314	282	89.8
¹⁵N chemical shifts	149	136	91.3
¹³C chemical shifts	304	138	45.4

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	600	425	70.8
¹⁵N chemical shifts	15	6	40.0
¹³C chemical shifts	373	284	76.1

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	83	77	92.8
¹³C chemical shifts	83	78	94.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	53	3	5.7
¹³C chemical shifts	53	0	0.0

Keywords Activator, CONTRACTILE PROTEIN

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Found 1 Document (0.353 seconds)

BMRB: 30801

Sample

Related entities 1. Troponin C, skeletal muscle,Troponin I, fast skeletal muscle chimera, entity 1, : 1 : 16 entities Detail

Experiments performed 10 experiments Detail

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Chemical shift validation 5 contents Detail