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Found 1 Document (1.623 seconds)

BMRB: 17440

2L98

Structure of trans-Resveratrol in complex with the cardiac regulatory protein Troponin C

Authors

Sykes, B.D., Pineda-Sanabria, S.E., Robertson, I.M.

Assembly

trans-Resveratrol in complex with the cardiac regulatory protein Troponin C

Entity

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

MGKSEEELSD LFRMFDKNAD GYIDLDELKI MLQATGETIT EDDIEELMKD GDKNNDGRID YDEFLEFMKG VE

2. STL (non-polymer, Thiol state: not present), 228.243 Da
3. CA (non-polymer, Thiol state: not present), 40.078 Da

Total weight

8629.456 Da

Max. entity weight

8361.135 Da

Source organism

Homo sapiens

Exptl. method

solution NMR

Refine. method

water refinement

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 4.2 %, Completeness: 0.7 %, Completeness (bb): 2.0 % Detail

Polymer type: polypeptide(L)

	Total	¹H
All	0.7 % (3 of 438)	0.7 % (3 of 438)
Backbone	2.0 % (3 of 150)	2.0 % (3 of 150)
Sidechain	0.0 % (0 of 288)	0.0 % (0 of 288)
Aromatic	0.0 % (0 of 28)	0.0 % (0 of 28)
Methyl	0.0 % (0 of 31)	0.0 % (0 of 31)

1. CcTnC

MGKSEEELSD LFRMFDKNAD GYIDLDELKI MLQATGETIT EDDIEELMKD GDKNNDGRID YDEFLEFMKG VE

Show sample condition

Sample #1

Solvent system 100% H2O, Pressure 1 atm, Temperature 303 K, pH 6.9

#	Name	Isotope labeling	Concentration
1	CcTnC	[U-100% 13C; U-100% 15N]	0.5 mM
2	RESVERATROL	natural abundance	2.0 mM
3	CALCIUM ION	natural abundance	10.0 mM
4	TCEP	natural abundance	6.0 ~ 8.0 mM
5	DSS	[U-99% 2H]	0.5 mM
6	potassium chloride	natural abundance	100 mM
7	imidazole	natural abundance	10 mM
8	H2O	natural abundance	100 %

Sample #2

Solvent system 100% D2O, Pressure 1 atm, Temperature 303 K, pH 6.9

#	Name	Isotope labeling	Concentration
9	CcTnC	[U-100% 13C; U-100% 15N]	0.5 mM
10	RESVERATROL	natural abundance	2.0 mM
11	CALCIUM ION	natural abundance	10.0 mM
12	TCEP	natural abundance	6.0 ~ 8.0 mM
13	DSS	[U-99% 2H]	0.5 mM
14	potassium chloride	natural abundance	100 mM
15	imidazole	natural abundance	8 mM
16	imidazole	[U-2H]	2 mM
17	D2O	natural abundance	100 %

Protein Blocks Logo

Calculated from 20 models in PDB: 2L98, Strand ID: A Detail

Release date

2011-02-23

Citation

Structure of trans-resveratrol in complex with the cardiac regulatory protein troponin C
Pineda-Sanabria, S.E., Robertson, I.M., Sykes, B.D.
Biochemistry (2011), 50, 1309-1320, PubMed 21226534 , DOI 10.1021/bi101985j , 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 9 experiments Detail

1 1D 1H

Instrument

Varian INOVA - 500 MHz Equipped with triple-resonance probe with Z-pulsed field gradient

Sample

State isotropic, Solvent system 100% H2O, Pressure 1 atm, Temperature 303 K, pH 6.9

#	Name	Isotope labeling	Concentration
1	CcTnC	[U-100% 13C; U-100% 15N]	0.5 mM
2	RESVERATROL	natural abundance	2.0 mM
3	CALCIUM ION	natural abundance	10.0 mM
4	TCEP	natural abundance	6.0 ~ 8.0 mM
5	DSS	[U-99% 2H]	0.5 mM
6	potassium chloride	natural abundance	100 mM
7	imidazole	natural abundance	10 mM
8	H2O	natural abundance	100 %

2 2D 1H-15N HSQC

Instrument

Varian INOVA - 500 MHz Equipped with triple-resonance probe with Z-pulsed field gradient

Sample

State isotropic, Solvent system 100% H2O, Pressure 1 atm, Temperature 303 K, pH 6.9

#	Name	Isotope labeling	Concentration
1	CcTnC	[U-100% 13C; U-100% 15N]	0.5 mM
2	RESVERATROL	natural abundance	2.0 mM
3	CALCIUM ION	natural abundance	10.0 mM
4	TCEP	natural abundance	6.0 ~ 8.0 mM
5	DSS	[U-99% 2H]	0.5 mM
6	potassium chloride	natural abundance	100 mM
7	imidazole	natural abundance	10 mM
8	H2O	natural abundance	100 %

3 2D 1H-13C HSQC aliphatic

Instrument

Varian INOVA - 500 MHz Equipped with triple-resonance probe with Z-pulsed field gradient

Sample

State isotropic, Solvent system 100% H2O, Pressure 1 atm, Temperature 303 K, pH 6.9

#	Name	Isotope labeling	Concentration
1	CcTnC	[U-100% 13C; U-100% 15N]	0.5 mM
2	RESVERATROL	natural abundance	2.0 mM
3	CALCIUM ION	natural abundance	10.0 mM
4	TCEP	natural abundance	6.0 ~ 8.0 mM
5	DSS	[U-99% 2H]	0.5 mM
6	potassium chloride	natural abundance	100 mM
7	imidazole	natural abundance	10 mM
8	H2O	natural abundance	100 %

4 2D 1H-1H NOESY

Instrument

Varian INOVA - 500 MHz Equipped with triple-resonance probe with Z-pulsed field gradient

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 303 K, pH 6.9

#	Name	Isotope labeling	Concentration
9	CcTnC	[U-100% 13C; U-100% 15N]	0.5 mM
10	RESVERATROL	natural abundance	2.0 mM
11	CALCIUM ION	natural abundance	10.0 mM
12	TCEP	natural abundance	6.0 ~ 8.0 mM
13	DSS	[U-99% 2H]	0.5 mM
14	potassium chloride	natural abundance	100 mM
15	imidazole	natural abundance	8 mM
16	imidazole	[U-2H]	2 mM
17	D2O	natural abundance	100 %

5 2D 1H-1H ROESY

Instrument

Varian Unity - 600 MHz Equipped with triple-resonance probe with Z-pulsed field gradient

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 303 K, pH 6.9

#	Name	Isotope labeling	Concentration
9	CcTnC	[U-100% 13C; U-100% 15N]	0.5 mM
10	RESVERATROL	natural abundance	2.0 mM
11	CALCIUM ION	natural abundance	10.0 mM
12	TCEP	natural abundance	6.0 ~ 8.0 mM
13	DSS	[U-99% 2H]	0.5 mM
14	potassium chloride	natural abundance	100 mM
15	imidazole	natural abundance	8 mM
16	imidazole	[U-2H]	2 mM
17	D2O	natural abundance	100 %

6 2D 13C-15N filtered NOESY

Instrument

Varian Unity - 600 MHz Equipped with triple-resonance probe with Z-pulsed field gradient

Sample

State isotropic, Solvent system 100% H2O, Pressure 1 atm, Temperature 303 K, pH 6.9

#	Name	Isotope labeling	Concentration
1	CcTnC	[U-100% 13C; U-100% 15N]	0.5 mM
2	RESVERATROL	natural abundance	2.0 mM
3	CALCIUM ION	natural abundance	10.0 mM
4	TCEP	natural abundance	6.0 ~ 8.0 mM
5	DSS	[U-99% 2H]	0.5 mM
6	potassium chloride	natural abundance	100 mM
7	imidazole	natural abundance	10 mM
8	H2O	natural abundance	100 %

7 2D 13C edited/filtered NOESY-HSQC

Instrument

Varian Unity - 600 MHz Equipped with triple-resonance probe with Z-pulsed field gradient

Sample

State isotropic, Solvent system 100% H2O, Pressure 1 atm, Temperature 303 K, pH 6.9

#	Name	Isotope labeling	Concentration
1	CcTnC	[U-100% 13C; U-100% 15N]	0.5 mM
2	RESVERATROL	natural abundance	2.0 mM
3	CALCIUM ION	natural abundance	10.0 mM
4	TCEP	natural abundance	6.0 ~ 8.0 mM
5	DSS	[U-99% 2H]	0.5 mM
6	potassium chloride	natural abundance	100 mM
7	imidazole	natural abundance	10 mM
8	H2O	natural abundance	100 %

8 3D 13C edited/filtered HMQC-NOESY

Instrument

Varian INOVA - 800 MHz Equipped with triple-resonance probe with Z-pulsed field gradient

Sample

State isotropic, Solvent system 100% H2O, Pressure 1 atm, Temperature 298 K, pH 6.9

#	Name	Isotope labeling	Concentration
1	CcTnC	[U-100% 13C; U-100% 15N]	0.5 mM
2	RESVERATROL	natural abundance	2.0 mM
3	CALCIUM ION	natural abundance	10.0 mM
4	TCEP	natural abundance	6.0 ~ 8.0 mM
5	DSS	[U-99% 2H]	0.5 mM
6	potassium chloride	natural abundance	100 mM
7	imidazole	natural abundance	10 mM
8	H2O	natural abundance	100 %

9 2D 1H-1H NOESY

Instrument

Varian Unity - 600 MHz Equipped with triple-resonance probe with Z-pulsed field gradient

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 303 K, pH 6.9

#	Name	Isotope labeling	Concentration
9	CcTnC	[U-100% 13C; U-100% 15N]	0.5 mM
10	RESVERATROL	natural abundance	2.0 mM
11	CALCIUM ION	natural abundance	10.0 mM
12	TCEP	natural abundance	6.0 ~ 8.0 mM
13	DSS	[U-99% 2H]	0.5 mM
14	potassium chloride	natural abundance	100 mM
15	imidazole	natural abundance	8 mM
16	imidazole	[U-2H]	2 mM
17	D2O	natural abundance	100 %

NMR combined restraints 3 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints	combined_17440_2l98.nef
Input source #2: Coordindates	2l98.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)
1:22:TYR:O	2:1:CA:CA	unknown	unknown	n/a
1:58:ARG:O	2:2:CA:CA	unknown	unknown	n/a
1:27:GLU:OE1	2:1:CA:CA	unknown	unknown	n/a
1:20:ASP:OD2	2:1:CA:CA	unknown	unknown	n/a
1:27:GLU:OE2	2:1:CA:CA	unknown	unknown	n/a
1:56:ASP:OD1	2:2:CA:CA	unknown	unknown	n/a
1:63:GLU:OE1	2:2:CA:CA	unknown	unknown	n/a
1:63:GLU:OE2	2:2:CA:CA	unknown	unknown	n/a
1:52:ASP:OD2	2:2:CA:CA	unknown	unknown	n/a
1:16:ASP:OD2	2:1:CA:CA	unknown	unknown	n/a
1:56:ASP:OD2	2:2:CA:CA	unknown	unknown	n/a
1:24:ASP:OD1	2:1:CA:CA	unknown	unknown	n/a
1:20:ASP:OD1	2:1:CA:CA	unknown	unknown	n/a
1:52:ASP:OD1	2:2:CA:CA	unknown	unknown	n/a
1:16:ASP:OD1	2:1:CA:CA	unknown	unknown	n/a
1:24:ASP:OD2	2:1:CA:CA	unknown	unknown	n/a

Non-standard residues

Chain_ID	Seq_ID	Comp_ID	Chem_comp_name	Experimental evidences
B	1	STL	RESVERATROL	Assigned chemical shifts, Distance restraints
C	1	CA	CALCIUM ION	None
C	2	CA	CALCIUM ION	None

Sequence alignments

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

90------100-------110-------120-------130-------140-------150-------160-
MGKSEEELSDLFRMFDKNADGYIDLDELKIMLQATGETITEDDIEELMKDGDKNNDGRIDYDEFLEFMKGVE
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MGKSEEELSDLFRMFDKNADGYIDLDELKIMLQATGETITEDDIEELMKDGDKNNDGRIDYDEFLEFMKGVE
--------10--------20--------30--------40--------50--------60--------70--

Chain assignments

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

Content subtype: combined_17440_2l98.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Covalent bonds	assembly	OK	16		No information
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	9		100.0 (chain: B, length: 1)
1	Distance restraints	CNS/XPLOR_distance_constraints_2	Warning	86 (1)	noe	100.0 (chain: B, length: 1), 9.7 (chain: A, length: 72)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: B, Chain length: 1, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 9
- Completeness of assignments
  - Entity_assemble_ID: B

Comp_index_ID	Comp_ID
1	STL

Covalent bonds

Saveframe: assembly
- Status: OK

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_2
- Status: Warning
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: B, Chain length: 1, Sequence coverage: 100.0%
  - Entity_assembly_ID: A, Chain length: 72, Sequence coverage: 9.7%
- Total number of restraints: 73
- Weight of restraints: 1.0 (73)
- Potential type of restraints: square-well-parabolic (73)
- Range of distance target values: 2.2, 3.9 (Å)
- Histogram of distance target values
- Distance restraints per residue
  - Chain_ID: A
  - Chain_ID: B
  - Chain_ID: C
    None
- Distance restraints on contact map

Keywords resveratrol, troponin C

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Found 1 Document (1.623 seconds)

BMRB: 17440

Sample #1

Sample #2

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

Interaction partners 1. CcTnC, : 8 interactors Detail

Experiments performed 9 experiments Detail

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NMR combined restraints 3 contents Detail