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BMRB: 19050

2M5E

Structure of the C-domain of Calcium-saturated Calmodulin bound to the IQ motif of NaV1.2

Authors

Fowler, C.ANDREW., Feldkamp, M.D., Yu, L., Shea, M.A.

Assembly

Calmodulin IQ motif complex

Entity

1. C-domain of Calmodulin (residues 76-148) (polymer, Thiol state: not present), 73 monomers, 8406.228 Da Detail

MKEQDSEEEL IEAFKVFDRD GNGLISAAEL RHVMTNLGEK LTDDEVDEMI READIDGDGH INYEEFVRMM VSK

2. IQ motif peptide of NaV1-2 (residues 1901-1927) (polymer, Thiol state: not present), 27 monomers, 3360.006 Da Detail

KRKQEEVSAI VIQRAYRRYL LKQKVKK

3. CALCIUM ION (non-polymer, Thiol state: not present), 40.078 × 2 Da

Total weight

11846.39 Da

Max. entity weight

8406.228 Da

Source organism

Paramecium tetraurelia , Rattus norvegicus

Exptl. method

solution NMR

Refine. method

simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete1

Sequence coverage: 75.0 %, Completeness: 65.1 %, Completeness (bb): 71.8 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	65.1 % (783 of 1202)	61.6 % (391 of 635)	68.5 % (315 of 460)	72.0 % (77 of 107)
Backbone	71.8 % (431 of 600)	72.2 % (148 of 205)	71.2 % (210 of 295)	73.0 % (73 of 100)
Sidechain	60.3 % (420 of 697)	56.5 % (243 of 430)	66.5 % (173 of 260)	57.1 % (4 of 7)
Aromatic	66.1 % (41 of 62)	67.7 % (21 of 31)	64.5 % (20 of 31)
Methyl	69.2 % (72 of 104)	69.2 % (36 of 52)	69.2 % (36 of 52)

1. C-domain of Calmodulin (residues 76-148)

MKEQDSEEEL IEAFKVFDRD GNGLISAAEL RHVMTNLGEK LTDDEVDEMI READIDGDGH INYEEFVRMM VSK

2. IQ motif peptide of NaV1-2 (residues 1901-1927)

KRKQEEVSAI VIQRAYRRYL LKQKVKK

Show sample condition

Sample #1

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.8

#	Name	Isotope labeling	Concentration
1	C-domain of Calmodulin	[U-100% 13C; U-100% 15N]	1.5 mM
2	IQ motif peptide of NaV1.2	natural abundance	1.5 mM
3	CALCIUM ION	natural abundance	3.3 mM
4	imidazole	[U-2H]	10 mM
5	potassium chloride	natural abundance	100 mM
6	sodium azide	natural abundance	0.01 %
7	EDTA	[U-2H]	50 uM
8	H2O	natural abundance	95 %
9	D2O	natural abundance	5 %

Sample #2

Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 6.8

#	Name	Isotope labeling	Concentration
10	C-domain of Calmodulin	[U-100% 13C; U-100% 15N]	1.5 mM
11	IQ motif peptide of NaV1.2	natural abundance	1.5 mM
12	CALCIUM ION	natural abundance	3.3 mM
13	imidazole	[U-2H]	10 mM
14	potassium chloride	natural abundance	100 mM
15	sodium azide	natural abundance	0.01 %
16	EDTA	[U-2H]	50 uM
17	D2O	natural abundance	100 %

Chem. Shift Complete2

Sequence coverage: 38.0 %, Completeness: 44.0 %, Completeness (bb): 46.7 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	44.0 % (1057 of 2404)	46.4 % (589 of 1270)	40.7 % (374 of 920)	43.9 % (94 of 214)
Backbone	46.7 % (560 of 1200)	54.1 % (222 of 410)	42.2 % (249 of 590)	44.5 % (89 of 200)
Sidechain	41.5 % (578 of 1394)	42.7 % (367 of 860)	39.6 % (206 of 520)	35.7 % (5 of 14)
Aromatic	40.3 % (50 of 124)	46.8 % (29 of 62)	33.9 % (21 of 62)
Methyl	48.1 % (100 of 208)	52.9 % (55 of 104)	43.3 % (45 of 104)

1. C-domain of Calmodulin (residues 76-148)

MKEQDSEEEL IEAFKVFDRD GNGLISAAEL RHVMTNLGEK LTDDEVDEMI READIDGDGH INYEEFVRMM VSK

2. IQ motif peptide of NaV1-2 (residues 1901-1927)

KRKQEEVSAI VIQRAYRRYL LKQKVKK

Show sample condition

Sample #1

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.8

#	Name	Isotope labeling	Concentration
1	C-domain of Calmodulin	[U-100% 13C; U-100% 15N]	1.5 mM
2	IQ motif peptide of NaV1.2	natural abundance	1.5 mM
3	CALCIUM ION	natural abundance	3.3 mM
4	imidazole	[U-2H]	10 mM
5	potassium chloride	natural abundance	100 mM
6	sodium azide	natural abundance	0.01 %
7	EDTA	[U-2H]	50 uM
8	H2O	natural abundance	95 %
9	D2O	natural abundance	5 %

Sample #2

Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 6.8

#	Name	Isotope labeling	Concentration
10	C-domain of Calmodulin	[U-100% 13C; U-100% 15N]	1.5 mM
11	IQ motif peptide of NaV1.2	natural abundance	1.5 mM
12	CALCIUM ION	natural abundance	3.3 mM
13	imidazole	[U-2H]	10 mM
14	potassium chloride	natural abundance	100 mM
15	sodium azide	natural abundance	0.01 %
16	EDTA	[U-2H]	50 uM
17	D2O	natural abundance	100 %

Protein Blocks Logo

Calculated from 21 models in PDB: 2M5E, Strand ID: A, B Detail

Release date

2013-02-24

Citation 1

Calcium triggers reversal of calmodulin on nested anti-parallel sites in the IQ motif of the neuronal voltage-dependent sodium channel Na_V1.2
Hovey, L., Fowler, C.ANDREW., Mahling, R., Lin, Z., Miller, M.S., Marx, D.C., Yoder, J.B., Kim, E.H., Tefft, K.M., Waite, B.C., Feldkamp, M.D., Yu, L., Shea, M.A.
Biophys. Chem. (2017), 224, 1-19, PubMed 28343066 , DOI 10.1016/j.bpc.2017.02.006 , Abstract

Show more 1 citaion

Citation 2

Structural and energetic determinants of apo calmodulin binding to the IQ motif of the Na(V)1.2 voltage-dependent sodium channel
Feldkamp, M.D., Yu, L., Shea, M.A.
Structure (2011), 19, 733-747, PubMed 21439835 , DOI 10.1016/j.str.2011.02.009 , Abstract

Hide non-primary 1 citaion

Entries sharing articles Swiss-Prot: 1 entries Detail

Swiss-Prot: P04775 released on 1987-08-13
Title SCN2A_RAT Entity Sodium channel protein type 2 subunit alpha

Related entities 1. C-domain of Calmodulin (residues 76-148), : 187 entities Detail

Related entities 2. IQ motif peptide of NaV1-2 (residues 1901-1927), : 1 : 4 : 6 : 89 entities Detail

Interaction partners 2. IQ motif peptide of NaV1-2 (residues 1901-1927), : 1 interactors Detail

More details for 1 interactors identified by 1 citations

Experiments performed 20 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker Avance II - 800 MHz equipped with TCI cryoprobe

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.8

#	Name	Isotope labeling	Concentration
1	C-domain of Calmodulin	[U-100% 13C; U-100% 15N]	1.5 mM
2	IQ motif peptide of NaV1.2	natural abundance	1.5 mM
3	CALCIUM ION	natural abundance	3.3 mM
4	imidazole	[U-2H]	10 mM
5	potassium chloride	natural abundance	100 mM
6	sodium azide	natural abundance	0.01 %
7	EDTA	[U-2H]	50 uM
8	H2O	natural abundance	95 %
9	D2O	natural abundance	5 %

2 2D 1H-13C HMQC

Instrument

Bruker Avance II - 800 MHz equipped with TCI cryoprobe

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 6.8

#	Name	Isotope labeling	Concentration
10	C-domain of Calmodulin	[U-100% 13C; U-100% 15N]	1.5 mM
11	IQ motif peptide of NaV1.2	natural abundance	1.5 mM
12	CALCIUM ION	natural abundance	3.3 mM
13	imidazole	[U-2H]	10 mM
14	potassium chloride	natural abundance	100 mM
15	sodium azide	natural abundance	0.01 %
16	EDTA	[U-2H]	50 uM
17	D2O	natural abundance	100 %

3 3D HNCA

Instrument

Bruker Avance II - 500 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.8

#	Name	Isotope labeling	Concentration
1	C-domain of Calmodulin	[U-100% 13C; U-100% 15N]	1.5 mM
2	IQ motif peptide of NaV1.2	natural abundance	1.5 mM
3	CALCIUM ION	natural abundance	3.3 mM
4	imidazole	[U-2H]	10 mM
5	potassium chloride	natural abundance	100 mM
6	sodium azide	natural abundance	0.01 %
7	EDTA	[U-2H]	50 uM
8	H2O	natural abundance	95 %
9	D2O	natural abundance	5 %

4 3D HN(CO)CA

Instrument

Bruker Avance II - 500 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.8

#	Name	Isotope labeling	Concentration
1	C-domain of Calmodulin	[U-100% 13C; U-100% 15N]	1.5 mM
2	IQ motif peptide of NaV1.2	natural abundance	1.5 mM
3	CALCIUM ION	natural abundance	3.3 mM
4	imidazole	[U-2H]	10 mM
5	potassium chloride	natural abundance	100 mM
6	sodium azide	natural abundance	0.01 %
7	EDTA	[U-2H]	50 uM
8	H2O	natural abundance	95 %
9	D2O	natural abundance	5 %

5 3D HNCACB

Instrument

Bruker Avance II - 500 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.8

#	Name	Isotope labeling	Concentration
1	C-domain of Calmodulin	[U-100% 13C; U-100% 15N]	1.5 mM
2	IQ motif peptide of NaV1.2	natural abundance	1.5 mM
3	CALCIUM ION	natural abundance	3.3 mM
4	imidazole	[U-2H]	10 mM
5	potassium chloride	natural abundance	100 mM
6	sodium azide	natural abundance	0.01 %
7	EDTA	[U-2H]	50 uM
8	H2O	natural abundance	95 %
9	D2O	natural abundance	5 %

6 3D HN(CO)CACB

Instrument

Bruker Avance II - 500 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.8

#	Name	Isotope labeling	Concentration
1	C-domain of Calmodulin	[U-100% 13C; U-100% 15N]	1.5 mM
2	IQ motif peptide of NaV1.2	natural abundance	1.5 mM
3	CALCIUM ION	natural abundance	3.3 mM
4	imidazole	[U-2H]	10 mM
5	potassium chloride	natural abundance	100 mM
6	sodium azide	natural abundance	0.01 %
7	EDTA	[U-2H]	50 uM
8	H2O	natural abundance	95 %
9	D2O	natural abundance	5 %

7 3D HNCO

Instrument

Bruker Avance II - 500 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.8

#	Name	Isotope labeling	Concentration
1	C-domain of Calmodulin	[U-100% 13C; U-100% 15N]	1.5 mM
2	IQ motif peptide of NaV1.2	natural abundance	1.5 mM
3	CALCIUM ION	natural abundance	3.3 mM
4	imidazole	[U-2H]	10 mM
5	potassium chloride	natural abundance	100 mM
6	sodium azide	natural abundance	0.01 %
7	EDTA	[U-2H]	50 uM
8	H2O	natural abundance	95 %
9	D2O	natural abundance	5 %

8 3D HN(CA)CO

Instrument

Bruker Avance II - 500 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.8

#	Name	Isotope labeling	Concentration
1	C-domain of Calmodulin	[U-100% 13C; U-100% 15N]	1.5 mM
2	IQ motif peptide of NaV1.2	natural abundance	1.5 mM
3	CALCIUM ION	natural abundance	3.3 mM
4	imidazole	[U-2H]	10 mM
5	potassium chloride	natural abundance	100 mM
6	sodium azide	natural abundance	0.01 %
7	EDTA	[U-2H]	50 uM
8	H2O	natural abundance	95 %
9	D2O	natural abundance	5 %

9 3D C(CO)NH

Instrument

Bruker Avance II - 500 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.8

#	Name	Isotope labeling	Concentration
1	C-domain of Calmodulin	[U-100% 13C; U-100% 15N]	1.5 mM
2	IQ motif peptide of NaV1.2	natural abundance	1.5 mM
3	CALCIUM ION	natural abundance	3.3 mM
4	imidazole	[U-2H]	10 mM
5	potassium chloride	natural abundance	100 mM
6	sodium azide	natural abundance	0.01 %
7	EDTA	[U-2H]	50 uM
8	H2O	natural abundance	95 %
9	D2O	natural abundance	5 %

10 3D H(CCO)NH

Instrument

Bruker Avance II - 500 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.8

#	Name	Isotope labeling	Concentration
1	C-domain of Calmodulin	[U-100% 13C; U-100% 15N]	1.5 mM
2	IQ motif peptide of NaV1.2	natural abundance	1.5 mM
3	CALCIUM ION	natural abundance	3.3 mM
4	imidazole	[U-2H]	10 mM
5	potassium chloride	natural abundance	100 mM
6	sodium azide	natural abundance	0.01 %
7	EDTA	[U-2H]	50 uM
8	H2O	natural abundance	95 %
9	D2O	natural abundance	5 %

11 3D 1H-15N NOESY

Instrument

Bruker Avance II - 800 MHz equipped with TCI cryoprobe

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.8

#	Name	Isotope labeling	Concentration
1	C-domain of Calmodulin	[U-100% 13C; U-100% 15N]	1.5 mM
2	IQ motif peptide of NaV1.2	natural abundance	1.5 mM
3	CALCIUM ION	natural abundance	3.3 mM
4	imidazole	[U-2H]	10 mM
5	potassium chloride	natural abundance	100 mM
6	sodium azide	natural abundance	0.01 %
7	EDTA	[U-2H]	50 uM
8	H2O	natural abundance	95 %
9	D2O	natural abundance	5 %

12 3D 1H-13C NOESY

Instrument

Bruker Avance II - 800 MHz equipped with TCI cryoprobe

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 6.8

#	Name	Isotope labeling	Concentration
10	C-domain of Calmodulin	[U-100% 13C; U-100% 15N]	1.5 mM
11	IQ motif peptide of NaV1.2	natural abundance	1.5 mM
12	CALCIUM ION	natural abundance	3.3 mM
13	imidazole	[U-2H]	10 mM
14	potassium chloride	natural abundance	100 mM
15	sodium azide	natural abundance	0.01 %
16	EDTA	[U-2H]	50 uM
17	D2O	natural abundance	100 %

13 3D H(C)CH-TOCSY

Instrument

Bruker Avance II - 500 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 6.8

#	Name	Isotope labeling	Concentration
10	C-domain of Calmodulin	[U-100% 13C; U-100% 15N]	1.5 mM
11	IQ motif peptide of NaV1.2	natural abundance	1.5 mM
12	CALCIUM ION	natural abundance	3.3 mM
13	imidazole	[U-2H]	10 mM
14	potassium chloride	natural abundance	100 mM
15	sodium azide	natural abundance	0.01 %
16	EDTA	[U-2H]	50 uM
17	D2O	natural abundance	100 %

14 2D 1H-15N HSQC

Instrument

Bruker Avance II - 500 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.8

#	Name	Isotope labeling	Concentration
1	C-domain of Calmodulin	[U-100% 13C; U-100% 15N]	1.5 mM
2	IQ motif peptide of NaV1.2	natural abundance	1.5 mM
3	CALCIUM ION	natural abundance	3.3 mM
4	imidazole	[U-2H]	10 mM
5	potassium chloride	natural abundance	100 mM
6	sodium azide	natural abundance	0.01 %
7	EDTA	[U-2H]	50 uM
8	H2O	natural abundance	95 %
9	D2O	natural abundance	5 %

15 2D 1H-13C HMQC

Instrument

Bruker Avance II - 500 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 6.8

#	Name	Isotope labeling	Concentration
10	C-domain of Calmodulin	[U-100% 13C; U-100% 15N]	1.5 mM
11	IQ motif peptide of NaV1.2	natural abundance	1.5 mM
12	CALCIUM ION	natural abundance	3.3 mM
13	imidazole	[U-2H]	10 mM
14	potassium chloride	natural abundance	100 mM
15	sodium azide	natural abundance	0.01 %
16	EDTA	[U-2H]	50 uM
17	D2O	natural abundance	100 %

16 3D 1H-13C edited, 12C filtered NOESY

Instrument

Bruker Avance II - 800 MHz equipped with TCI cryoprobe

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 6.8

#	Name	Isotope labeling	Concentration
10	C-domain of Calmodulin	[U-100% 13C; U-100% 15N]	1.5 mM
11	IQ motif peptide of NaV1.2	natural abundance	1.5 mM
12	CALCIUM ION	natural abundance	3.3 mM
13	imidazole	[U-2H]	10 mM
14	potassium chloride	natural abundance	100 mM
15	sodium azide	natural abundance	0.01 %
16	EDTA	[U-2H]	50 uM
17	D2O	natural abundance	100 %

17 2D 1H-1H doubly 12C,14N filtered NOESY

Instrument

Bruker Avance II - 800 MHz equipped with TCI cryoprobe

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.8

#	Name	Isotope labeling	Concentration
1	C-domain of Calmodulin	[U-100% 13C; U-100% 15N]	1.5 mM
2	IQ motif peptide of NaV1.2	natural abundance	1.5 mM
3	CALCIUM ION	natural abundance	3.3 mM
4	imidazole	[U-2H]	10 mM
5	potassium chloride	natural abundance	100 mM
6	sodium azide	natural abundance	0.01 %
7	EDTA	[U-2H]	50 uM
8	H2O	natural abundance	95 %
9	D2O	natural abundance	5 %

18 2D 1H-1H 12C,14N filtered TOCSY

Instrument

Bruker Avance II - 800 MHz equipped with TCI cryoprobe

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.8

#	Name	Isotope labeling	Concentration
1	C-domain of Calmodulin	[U-100% 13C; U-100% 15N]	1.5 mM
2	IQ motif peptide of NaV1.2	natural abundance	1.5 mM
3	CALCIUM ION	natural abundance	3.3 mM
4	imidazole	[U-2H]	10 mM
5	potassium chloride	natural abundance	100 mM
6	sodium azide	natural abundance	0.01 %
7	EDTA	[U-2H]	50 uM
8	H2O	natural abundance	95 %
9	D2O	natural abundance	5 %

19 2D 1H-1H 12C filtered NOESY

Instrument

Bruker Avance II - 800 MHz equipped with TCI cryoprobe

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 6.8

#	Name	Isotope labeling	Concentration
10	C-domain of Calmodulin	[U-100% 13C; U-100% 15N]	1.5 mM
11	IQ motif peptide of NaV1.2	natural abundance	1.5 mM
12	CALCIUM ION	natural abundance	3.3 mM
13	imidazole	[U-2H]	10 mM
14	potassium chloride	natural abundance	100 mM
15	sodium azide	natural abundance	0.01 %
16	EDTA	[U-2H]	50 uM
17	D2O	natural abundance	100 %

20 2D 1H-1H 12C,14N filtered TOCSY

Instrument

Bruker Avance II - 800 MHz equipped with TCI cryoprobe

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 6.8

#	Name	Isotope labeling	Concentration
10	C-domain of Calmodulin	[U-100% 13C; U-100% 15N]	1.5 mM
11	IQ motif peptide of NaV1.2	natural abundance	1.5 mM
12	CALCIUM ION	natural abundance	3.3 mM
13	imidazole	[U-2H]	10 mM
14	potassium chloride	natural abundance	100 mM
15	sodium azide	natural abundance	0.01 %
16	EDTA	[U-2H]	50 uM
17	D2O	natural abundance	100 %

NMR combined restraints 13 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_19050_2m5e.nef
Input source #2: Coordindates	2m5e.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)
1:65:GLU:OE2	3:2:CA:CA	unknown	unknown	n/a
1:29:GLU:OE2	3:1:CA:CA	unknown	unknown	n/a
1:58:ASP:OD1	3:2:CA:CA	unknown	unknown	n/a
1:20:ASP:OD1	3:1:CA:CA	unknown	unknown	n/a
1:54:ASP:OD1	3:2:CA:CA	unknown	unknown	n/a
1:18:ASP:OD2	3:1:CA:CA	unknown	unknown	n/a
1:22:ASN:OD1	3:1:CA:CA	unknown	unknown	n/a
1:56:ASP:OD1	3:2:CA:CA	unknown	unknown	n/a
1:24:LEU:O	3:1:CA:CA	unknown	unknown	n/a
1:60:HIS:O	3:2:CA:CA	unknown	unknown	n/a
1:29:GLU:OE1	3:1:CA:CA	unknown	unknown	n/a
1:58:ASP:OD2	3:2:CA:CA	unknown	unknown	n/a
1:20:ASP:OD2	3:1:CA:CA	unknown	unknown	n/a
1:18:ASP:OD1	3:1:CA:CA	unknown	unknown	n/a
1:56:ASP:OD2	3:2:CA:CA	unknown	unknown	n/a
1:65:GLU:OE1	3:2:CA:CA	unknown	unknown	n/a

Non-standard residues

Chain_ID	Seq_ID	Comp_ID	Chem_comp_name	Experimental evidences
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

---80--------90-------100-------110-------120-------130-------140--------
MKEQDSEEELIEAFKVFDRDGNGLISAAELRHVMTNLGEKLTDDEVDEMIREADIDGDGHINYEEFVRMMVSK
|||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MKEQDSEEELIEAFKVFDRDGNGLISAAELRHVMTNLGEKLTDDEVDEMIREADIDGDGHINYEEFVRMMVSK
--------10--------20--------30--------40--------50--------60--------70---

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

------1910------1920-------
KRKQEEVSAIVIQRAYRRYLLKQKVKK
|||||||||||||||||||||||||||
KRKQEEVSAIVIQRAYRRYLLKQKVKK
--------10--------20-------

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	73	0	0	100.0
B	B	27	0	0	100.0

Content subtype: combined_19050_2m5e.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	780		100.0 (chain: A, length: 73)
2	Assigned chemical shifts	assigned_chem_shift_list_2	OK	114		77.8 (chain: B, length: 27)
1	Distance restraints	CNS/XPLOR_distance_constraints_9	OK	330 (1)	noe	77.8 (chain: B, length: 27)
2	Distance restraints	CNS/XPLOR_distance_constraints_7	Warning	2133 (1)	noe	100.0 (chain: A, length: 73), 40.7 (chain: B, length: 27)
3	Distance restraints	CNS/XPLOR_distance_constraints_11	Warning	921 (1)	noe	98.6 (chain: A, length: 73)
4	Distance restraints	CNS/XPLOR_distance_constraints_8	Warning	569 (1)	noe	95.9 (chain: A, length: 73), 7.4 (chain: B, length: 27)
5	Distance restraints	CNS/XPLOR_distance_constraints_12	OK	464 (1)	noe	77.8 (chain: B, length: 27)
6	Distance restraints	CNS/XPLOR_distance_constraints_10	Warning	2277 (1)	noe	98.6 (chain: A, length: 73), 33.3 (chain: B, length: 27)
7	Distance restraints	CNS/XPLOR_distance_constraints_4	OK	62 (1)	hbond	64.4 (chain: A, length: 73)
8	Distance restraints	CNS/XPLOR_distance_constraints_5	OK	34 (1)	hbond	77.8 (chain: B, length: 27)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_2	Warning	136 (134)	.	95.9 (chain: A, length: 73)
2	Dihedral angle restraints	CNS/XPLOR_dihedral_3	OK	38 (38)	.	77.8 (chain: B, length: 27)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 73, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 388
  - ¹³C chemical shifts: 314
  - ¹⁵N chemical shifts: 78
- Completeness of assignments
  - Entity_assemble_ID: A
- Tautomeric state of HIS
- 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
Saveframe: assigned_chem_shift_list_2
- Status: OK
- Sequence coverage of experimental data
  - Entity_assembly_ID: B, Chain length: 27, Sequence coverage: 77.8%
- Total number of assignments
  - ¹H chemical shifts: 114
- Completeness of assignments
  - Entity_assemble_ID: B
- Histogram of normalized assigned chemical shifts
- Random coil index and derived parameters (S² and NMR RMSD)
  - Chain_ID: B

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	434	388	89.4
¹³C chemical shifts	322	314	97.5
¹⁵N chemical shifts	81	78	96.3

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	151	148	98.0
¹³C chemical shifts	146	144	98.6
¹⁵N chemical shifts	73	71	97.3

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	283	240	84.8
¹³C chemical shifts	176	170	96.6
¹⁵N chemical shifts	8	7	87.5

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	41	41	100.0
¹³C chemical shifts	41	41	100.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	23	21	91.3
¹³C chemical shifts	23	20	87.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	201	114	56.7

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	54	42	77.8

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	147	72	49.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	16	11	68.8

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	8	8	100.0

Covalent bonds

Saveframe: assembly
- Status: OK

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_9
- Status: OK
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: B, Chain length: 27, Sequence coverage: 77.8%
- Total number of restraints: 330
- Weight of restraints: 1.0 (330)
- Potential type of restraints: square-well-parabolic (330)
- Range of distance target values: 2.6, 4.1 (Å)
- Histogram of distance target values
- Histogram of discrepancy in distance target values
- Distance restraints per residue
  - Chain_ID: A
    None
  - Chain_ID: B
  - Chain_ID: C
    None
- Distance restraints on contact map
- Saveframe: CNS/XPLOR_distance_constraints_7
  - Status: Warning
  - Experiment type: noe
  - Sequence coverage of experimental data
    - Entity_assembly_ID: A, Chain length: 73, Sequence coverage: 100.0%
    - Entity_assembly_ID: B, Chain length: 27, Sequence coverage: 40.7%
  - Total number of restraints: 2132
  - Weight of restraints: 1.0 (2132)
  - Potential type of restraints: square-well-parabolic (2132)
  - Range of distance target values: 2.6, 4.1 (Å)
  - Histogram of distance target values
  - Histogram of discrepancy in distance target values
  - Distance restraints per residue
    - Chain_ID: A
    - Chain_ID: B
    - Chain_ID: C
      None
  - Distance restraints on contact map
  - Saveframe: CNS/XPLOR_distance_constraints_11
    - Status: Warning
    - Experiment type: noe
    - Sequence coverage of experimental data
      - Entity_assembly_ID: A, Chain length: 73, Sequence coverage: 98.6%
    - Total number of restraints: 911
    - Weight of restraints: 1.0 (911)
    - Potential type of restraints: square-well-parabolic (911)
    - Range of distance target values: 2.6, 4.1 (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
    - Saveframe: CNS/XPLOR_distance_constraints_8
      - Status: Warning
      - Experiment type: noe
      - Sequence coverage of experimental data
        Entity_assembly_ID: A, Chain length: 73, Sequence coverage: 95.9%
        ---80--------90-------100-------110-------120-------130-------140-------- MKEQDSEEELIEAFKVFDRDGNGLISAAELRHVMTNLGEKLTDDEVDEMIREADIDGDGHINYEEFVRMMVSK ||||||||||||||||||||| ||||||||||||||||||||||||||||||||||||||||||||||||| .KEQDSEEELIEAFKVFDRDGN.LISAAELRHVMTNLGEKLTDDEVDEMIREADIDGDGHINYEEFVRMMVS ---80--------90-------100-------110-------120-------130-------140-------
        Entity_assembly_ID: B, Chain length: 27, Sequence coverage: 7.4%
      - Total number of restraints: 564
        Intra-residue restraints, i = j : 89
        Sequential restraints, | i - j | = 1 : 193
        Backbone-backbone: 48
        Backbone-side chain: 142
        Side chain-side chain: 3
        Medium range restraints, 1 < | i - j | < 5 : 197
        Backbone-backbone: 60
        Backbone-side chain: 128
        Side chain-side chain: 9
        Long range restraints, | i - j | >= 5 : 83
        Inter-chain restraints: 2
      - Weight of restraints: 1.0 (564)
        Intra-residue restraints, i = j : 1.0 (89)
        Sequential restraints, | i - j | = 1 : 1.0 (193)
        Backbone-backbone: 1.0 (48)
        Backbone-side chain: 1.0 (142)
        Side chain-side chain: 1.0 (3)
        Medium range restraints, 1 < | i - j | < 5 : 1.0 (197)
        Backbone-backbone: 1.0 (60)
        Backbone-side chain: 1.0 (128)
        Side chain-side chain: 1.0 (9)
        Long range restraints, | i - j | >= 5 : 1.0 (83)
        Inter-chain restraints: 1.0 (2)
      - Potential type of restraints: square-well-parabolic (564)
        Intra-residue restraints, i = j : square-well-parabolic (89)
        Sequential restraints, | i - j | = 1 : square-well-parabolic (193)
        Backbone-backbone: square-well-parabolic (48)
        Backbone-side chain: square-well-parabolic (142)
        Side chain-side chain: square-well-parabolic (3)
        Medium range restraints, 1 < | i - j | < 5 : square-well-parabolic (197)
        Backbone-backbone: square-well-parabolic (60)
        Backbone-side chain: square-well-parabolic (128)
        Side chain-side chain: square-well-parabolic (9)
        Long range restraints, | i - j | >= 5 : square-well-parabolic (83)
        Inter-chain restraints: square-well-parabolic (2)
      - Range of distance target values: 2.6, 4.1 (Å)
      - Histogram of distance target values
      - Histogram of discrepancy in distance target values
      - Distance restraints per residue
        Chain_ID: A
        Chain_ID: B
        Chain_ID: C
        None
      - Distance restraints on contact map
        Chain_ID_1: A - Chain_ID_2: A
      - Saveframe: CNS/XPLOR_distance_constraints_12
        Status: OK
        Experiment type: noe
        Sequence coverage of experimental data
        Entity_assembly_ID: B, Chain length: 27, Sequence coverage: 77.8%
        ------1910------1920------- KRKQEEVSAIVIQRAYRRYLLKQKVKK    |||||||||||||||||||||    ...QEEVSAIVIQRAYRRYLLKQK ------1910------1920----
        Total number of restraints: 463
        Intra-residue restraints, i = j : 254
        Sequential restraints, | i - j | = 1 : 122
        Backbone-backbone: 30
        Backbone-side chain: 72
        Side chain-side chain: 20
        Medium range restraints, 1 < | i - j | < 5 : 87
        Backbone-backbone: 17
        Backbone-side chain: 46
        Side chain-side chain: 24
        Weight of restraints: 1.0 (463)
        Intra-residue restraints, i = j : 1.0 (254)
        Sequential restraints, | i - j | = 1 : 1.0 (122)
        Backbone-backbone: 1.0 (30)
        Backbone-side chain: 1.0 (72)
        Side chain-side chain: 1.0 (20)
        Medium range restraints, 1 < | i - j | < 5 : 1.0 (87)
        Backbone-backbone: 1.0 (17)
        Backbone-side chain: 1.0 (46)
        Side chain-side chain: 1.0 (24)
        Potential type of restraints: square-well-parabolic (463)
        Intra-residue restraints, i = j : square-well-parabolic (254)
        Sequential restraints, | i - j | = 1 : square-well-parabolic (122)
        Backbone-backbone: square-well-parabolic (30)
        Backbone-side chain: square-well-parabolic (72)
        Side chain-side chain: square-well-parabolic (20)
        Medium range restraints, 1 < | i - j | < 5 : square-well-parabolic (87)
        Backbone-backbone: square-well-parabolic (17)
        Backbone-side chain: square-well-parabolic (46)
        Side chain-side chain: square-well-parabolic (24)
        Range of distance target values: 2.6, 4.1 (Å)
        Histogram of distance target values
        Distance restraints per residue
        Chain_ID: A
        None
        Chain_ID: B
        Chain_ID: C
        None
        Distance restraints on contact map
        Chain_ID_1: B - Chain_ID_2: B
        Saveframe: CNS/XPLOR_distance_constraints_10
        Status: Warning
        Experiment type: noe
        Sequence coverage of experimental data
        Entity_assembly_ID: A, Chain length: 73, Sequence coverage: 98.6%
        ---80--------90-------100-------110-------120-------130-------140-------- MKEQDSEEELIEAFKVFDRDGNGLISAAELRHVMTNLGEKLTDDEVDEMIREADIDGDGHINYEEFVRMMVSK |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| .KEQDSEEELIEAFKVFDRDGNGLISAAELRHVMTNLGEKLTDDEVDEMIREADIDGDGHINYEEFVRMMVSK
        Entity_assembly_ID: B, Chain length: 27, Sequence coverage: 33.3%
        Total number of restraints: 2276
        Intra-residue restraints, i = j : 612
        Sequential restraints, | i - j | = 1 : 332
        Backbone-backbone: 36
        Backbone-side chain: 134
        Side chain-side chain: 162
        Medium range restraints, 1 < | i - j | < 5 : 515
        Backbone-backbone: 19
        Backbone-side chain: 177
        Side chain-side chain: 319
        Long range restraints, | i - j | >= 5 : 631
        Inter-chain restraints: 32
        Symmetric restraints: 154
        Weight of restraints: 1.0 (2276)
        Intra-residue restraints, i = j : 1.0 (612)
        Sequential restraints, | i - j | = 1 : 1.0 (332)
        Backbone-backbone: 1.0 (36)
        Backbone-side chain: 1.0 (134)
        Side chain-side chain: 1.0 (162)
        Medium range restraints, 1 < | i - j | < 5 : 1.0 (515)
        Backbone-backbone: 1.0 (19)
        Backbone-side chain: 1.0 (177)
        Side chain-side chain: 1.0 (319)
        Long range restraints, | i - j | >= 5 : 1.0 (631)
        Inter-chain restraints: 1.0 (32)
        Symmetric restraints: 1.0 (154)
        Potential type of restraints: square-well-parabolic (2276)
        Intra-residue restraints, i = j : square-well-parabolic (612)
        Sequential restraints, | i - j | = 1 : square-well-parabolic (332)
        Backbone-backbone: square-well-parabolic (36)
        Backbone-side chain: square-well-parabolic (134)
        Side chain-side chain: square-well-parabolic (162)
        Medium range restraints, 1 < | i - j | < 5 : square-well-parabolic (515)
        Backbone-backbone: square-well-parabolic (19)
        Backbone-side chain: square-well-parabolic (177)
        Side chain-side chain: square-well-parabolic (319)
        Long range restraints, | i - j | >= 5 : square-well-parabolic (631)
        Inter-chain restraints: square-well-parabolic (32)
        Symmetric restraints: square-well-parabolic (154)
        Range of distance target values: 2.6, 4.1 (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
        Chain_ID_1: A - Chain_ID_2: A
        Saveframe: CNS/XPLOR_distance_constraints_4
        Status: OK
        Experiment type: hbond
        Sequence coverage of experimental data
        Entity_assembly_ID: A, Chain length: 73, Sequence coverage: 64.4%
        ---80--------90-------100-------110-------120-------130-------140-------- MKEQDSEEELIEAFKVFDRDGNGLISAAELRHVMTNLGEKLTDDEVDEMIREADIDGDGHINYEEFVRMMVSK         ||||||||||       |||||||||||||   |||||||||||||       ||||||||||| ........ELIEAFKVFD.......SAAELRHVMTNLG...TDDEVDEMIREAD.......NYEEFVRMMVS ---80--------90-------100-------110-------120-------130-------140-------
        Total number of restraints: 62
        Medium range restraints, 1 < | i - j | < 5 : 31
        Total hydrogen bond restraints: 31
        O...h-N: 31
        Weight of restraints: 1.0 (62)
        Medium range restraints, 1 < | i - j | < 5 : 1.0 (31)
        Total hydrogen bond restraints: 1.0 (31)
        O...h-N: 1.0 (31)
        Potential type of restraints: square-well-parabolic (62)
        Medium range restraints, 1 < | i - j | < 5 : square-well-parabolic (31)
        Total hydrogen bond restraints: square-well-parabolic (31)
        O...h-N: square-well-parabolic (31)
        Range of distance target values: 1.8, 2.85 (Å)
        Histogram of distance target values
        Distance restraints per residue
        Chain_ID: A
        Chain_ID: B
        None
        Chain_ID: C
        None
        Distance restraints on contact map
        Chain_ID_1: A - Chain_ID_2: A
        Saveframe: CNS/XPLOR_distance_constraints_5
        Status: OK
        Experiment type: hbond
        Sequence coverage of experimental data
        Entity_assembly_ID: B, Chain length: 27, Sequence coverage: 77.8%
        ------1910------1920------- KRKQEEVSAIVIQRAYRRYLLKQKVKK    |||||||||||||||||||||    ...QEEVSAIVIQRAYRRYLLKQK ------1910------1920----
        Total number of restraints: 34
        Medium range restraints, 1 < | i - j | < 5 : 17
        Total hydrogen bond restraints: 17
        O...h-N: 17
        Weight of restraints: 1.0 (34)
        Medium range restraints, 1 < | i - j | < 5 : 1.0 (17)
        Total hydrogen bond restraints: 1.0 (17)
        O...h-N: 1.0 (17)
        Potential type of restraints: square-well-parabolic (34)
        Medium range restraints, 1 < | i - j | < 5 : square-well-parabolic (17)
        Total hydrogen bond restraints: square-well-parabolic (17)
        O...h-N: square-well-parabolic (17)
        Range of distance target values: 1.85, 2.85 (Å)
        Histogram of distance target values
        Distance restraints per residue
        Chain_ID: A
        None
        Chain_ID: B
        Chain_ID: C
        None
        Distance restraints on contact map
        Chain_ID_1: B - Chain_ID_2: B

Dihedral angle restraints

Saveframe: CNS/XPLOR_dihedral_2
- Status: Warning
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 73, Sequence coverage: 95.9%
- Total number of restraints: 134
- Total number of restraints per polymer type: 134
- Weight of restraints: 1.0 (134)
- Potential type of restraints: square-well-parabolic (134)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A
- Saveframe: CNS/XPLOR_dihedral_3
  - Status: OK
  - Experiment type: .
  - Sequence coverage of experimental data
    - Entity_assembly_ID: B, Chain length: 27, Sequence coverage: 77.8%
  - Total number of restraints: 38
  - Total number of restraints per polymer type: 38
  - Weight of restraints: 1.0 (38)
  - Potential type of restraints: square-well-parabolic (38)
  - Plot of Phi-Psi angle restraints
  - Dihedral angle restraints per residue
    - Chain_ID: B

Keywords Action Potential, Amino Acid Motifs, Animals, Autism, Biomolecular, Brain Chemistry, Calcium Binding Protein, Calcium Binding Protein-Metal Transport Complex, Calmodulin, Channel, Complex, EF-Hand, Glutamine, Humans, IQ Motif, Ion Channel Gating, Isoleucine, Metal Binding, Metal Transport, Models, Molecular, NaV1.2, Neuronal Peptides, Protein Structure, Sodium Channels, Tertiary, Tyrosine, Voltage Dependent, Voltage Gated

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Found 1 Document (1.123 seconds)

BMRB: 19050

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Entries sharing articles Swiss-Prot: 1 entries Detail

Related entities 1. C-domain of Calmodulin (residues 76-148), : 187 entities Detail

Related entities 2. IQ motif peptide of NaV1-2 (residues 1901-1927), : 1 : 4 : 6 : 89 entities Detail

Interaction partners 2. IQ motif peptide of NaV1-2 (residues 1901-1927), : 1 interactors Detail

Experiments performed 20 experiments Detail

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NMR combined restraints 13 contents Detail