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BMRB: 30063

5J8H

Structure of calmodulin in a complex with a peptide derived from a calmodulin-dependent kinase

Authors

Alphonse, S., Lee, K., Piserchio, A., Tavares, C.D.J., Giles, D.H., Wellmann, R.M., Dalby, K.N., Ghose, R.

Assembly

Calmodulin, Eukaryotic elongation factor 2 kinase (E.C.2.7.11.20)

Entity

1. Calmodulin (polymer, Thiol state: not present), 148 monomers, 16706.21 Da Detail

ADQLTEEQIA EFKEAFSLFD KDGDGTITTK ELGTVMRSLG QNPTEAELQD MINEVDADGN GTIDFPEFLT MMARKMKDTD SEEEIREAFR VFDKDGNGYI SAAELRHVMT NLGEKLTDEE VDEMIREADI DGDGQVNYEE FVQMMTAK

2. Eukaryotic elongation factor 2 kinase (polymer, Thiol state: not present), 27 monomers, 3160.560 Da Detail

SPANSFHFKE AWKHAIQKAK HMPDPWA

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

Total weight

19946.928 Da

Max. entity weight

16706.21 Da

Source organism

Homo sapiens

Exptl. method

solution NMR

Refine. method

simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete1

Sequence coverage: 85.7 %, Completeness: 81.0 %, Completeness (bb): 84.9 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	81.0 % (1627 of 2008)	80.6 % (842 of 1045)	80.8 % (628 of 777)	84.4 % (157 of 186)
Backbone	84.9 % (883 of 1040)	85.4 % (304 of 356)	84.4 % (434 of 514)	85.3 % (145 of 170)
Sidechain	77.9 % (882 of 1132)	78.1 % (538 of 689)	77.8 % (332 of 427)	75.0 % (12 of 16)
Aromatic	40.4 % (63 of 156)	42.3 % (33 of 78)	39.5 % (30 of 76)	0.0 % (0 of 2)
Methyl	91.7 % (143 of 156)	92.3 % (72 of 78)	91.0 % (71 of 78)

1. Calmodulin

ADQLTEEQIA EFKEAFSLFD KDGDGTITTK ELGTVMRSLG QNPTEAELQD MINEVDADGN GTIDFPEFLT MMARKMKDTD SEEEIREAFR VFDKDGNGYI SAAELRHVMT NLGEKLTDEE VDEMIREADI DGDGQVNYEE FVQMMTAK

2. Eukaryotic elongation factor 2 kinase

SPANSFHFKE AWKHAIQKAK HMPDPWA

Show sample condition

Sample #1

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 308.15 (±0.1) K, pH 6.8 (±0.2), Details 320 uM [U-99% 13C; U-99% 15N] Calmodulin, 320 uM eEF2K_74-100, 95% H2O/5% D2O

#	Name	Isotope labeling	Concentration
1	Calmodulin	[U-99% 13C; U-99% 15N]	320 (±10.0) uM
2	eEF2K_74-100	natural abundance	320 (±10.0) uM
3	H2O	natural abundance	95 %
4	D2O	natural abundance	5 %
5	BisTris	natural abundance	20 mM
6	Potassium Chloride	natural abundance	150 mM
7	Calcium Chloride	natural abundance	10 mM

Sample #2

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 308.15 (±0.1) K, pH 6.8 (±0.2), Details 595 uM [U-99% 13C; U-99% 15N] eEF2K_74-100, 595 uM Calmodulin, 95% H2O/5% D2O

#	Name	Isotope labeling	Concentration
8	Calmodulin	natural abundance	595 (±10.0) uM
9	eEF2K_74-100	[U-99% 13C; U-99% 15N]	595 (±10.0) uM
10	H2O	natural abundance	95 %
11	D2O	natural abundance	5 %
12	BisTris	natural abundance	20 mM
13	Potassium Chloride	natural abundance	150 mM
14	Calcium Chloride	natural abundance	10 mM

Sample #3

Solvent system 100% D2O, Pressure 1 atm, Temperature 308.15 (±0.1) K, pH 6.8 (±0.2), Details 320 uM [U-99% 13C; U-99% 15N] Calmodulin, 320 uM eEF2K_74-100, 100% D2O

#	Name	Isotope labeling	Concentration
15	Calmodulin	[U-99% 13C; U-99% 15N]	320 uM
16	eEF2K_74-100	natural abundance	320 uM
17	D2O	natural abundance	100 %
18	BisTris	natural abundance	20 mM
19	Potassium Chloride	natural abundance	150 mM
20	Calcium Chloride	natural abundance	10 mM

Sample #4

Solvent system 100% D2O, Pressure 1 atm, Temperature 308.15 (±0.1) K, pH 6.8 (±0.2), Details 320 uM [U-99% 13C; U-99% 15N] eEF2K_74-100, 320 uM Calmodulin, 100% D2O

#	Name	Isotope labeling	Concentration
21	Calmodulin	natural abundance	320 uM
22	eEF2K_74-100	[U-99% 13C; U-99% 15N]	320 uM
23	D2O	natural abundance	100 %
24	BisTris	natural abundance	20 mM
25	Potassium Chloride	natural abundance	150 mM
26	Calcium Chloride	natural abundance	10 mM

Chem. Shift Complete2

Sequence coverage: 35.4 %, Completeness: 52.6 %, Completeness (bb): 57.6 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	52.6 % (2112 of 4016)	50.9 % (1063 of 2090)	53.5 % (831 of 1554)	58.6 % (218 of 372)
Backbone	57.6 % (1199 of 2080)	57.7 % (411 of 712)	57.0 % (586 of 1028)	59.4 % (202 of 340)
Sidechain	48.4 % (1095 of 2264)	47.0 % (648 of 1378)	50.5 % (431 of 854)	50.0 % (16 of 32)
Aromatic	34.3 % (107 of 312)	36.5 % (57 of 156)	31.6 % (48 of 152)	50.0 % (2 of 4)
Methyl	52.2 % (163 of 312)	51.9 % (81 of 156)	52.6 % (82 of 156)

1. Calmodulin

ADQLTEEQIA EFKEAFSLFD KDGDGTITTK ELGTVMRSLG QNPTEAELQD MINEVDADGN GTIDFPEFLT MMARKMKDTD SEEEIREAFR VFDKDGNGYI SAAELRHVMT NLGEKLTDEE VDEMIREADI DGDGQVNYEE FVQMMTAK

2. Eukaryotic elongation factor 2 kinase

SPANSFHFKE AWKHAIQKAK HMPDPWA

Show sample condition

Sample #1

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 308.15 K, pH 6.8 (±0.2), Details 320 uM [U-99% 13C; U-99% 15N] Calmodulin, 320 uM eEF2K_74-100, 95% H2O/5% D2O

#	Name	Isotope labeling	Concentration
1	Calmodulin	[U-99% 13C; U-99% 15N]	320 (±10.0) uM
2	eEF2K_74-100	natural abundance	320 (±10.0) uM
3	H2O	natural abundance	95 %
4	D2O	natural abundance	5 %
5	BisTris	natural abundance	20 mM
6	Potassium Chloride	natural abundance	150 mM
7	Calcium Chloride	natural abundance	10 mM

Sample #2

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 308.15 K, pH 6.8 (±0.2), Details 595 uM [U-99% 13C; U-99% 15N] eEF2K_74-100, 595 uM Calmodulin, 95% H2O/5% D2O

#	Name	Isotope labeling	Concentration
8	Calmodulin	natural abundance	595 (±10.0) uM
9	eEF2K_74-100	[U-99% 13C; U-99% 15N]	595 (±10.0) uM
10	H2O	natural abundance	95 %
11	D2O	natural abundance	5 %
12	BisTris	natural abundance	20 mM
13	Potassium Chloride	natural abundance	150 mM
14	Calcium Chloride	natural abundance	10 mM

Sample #3

Solvent system 100% D2O, Pressure 1 atm, Temperature 308.15 K, pH 6.8 (±0.2), Details 320 uM [U-99% 13C; U-99% 15N] Calmodulin, 320 uM eEF2K_74-100, 100% D2O

#	Name	Isotope labeling	Concentration
15	Calmodulin	[U-99% 13C; U-99% 15N]	320 uM
16	eEF2K_74-100	natural abundance	320 uM
17	D2O	natural abundance	100 %
18	BisTris	natural abundance	20 mM
19	Potassium Chloride	natural abundance	150 mM
20	Calcium Chloride	natural abundance	10 mM

Sample #4

Solvent system 100% D2O, Pressure 1 atm, Temperature 308.15 K, pH 6.8 (±0.2), Details 320 uM [U-99% 13C; U-99% 15N] eEF2K_74-100, 320 uM Calmodulin, 100% D2O

#	Name	Isotope labeling	Concentration
21	Calmodulin	natural abundance	320 uM
22	eEF2K_74-100	[U-99% 13C; U-99% 15N]	320 uM
23	D2O	natural abundance	100 %
24	BisTris	natural abundance	20 mM
25	Potassium Chloride	natural abundance	150 mM
26	Calcium Chloride	natural abundance	10 mM

Protein Blocks Logo

Calculated from 20 models in PDB: 5J8H, Strand ID: A, B Detail

Release date

2016-08-31

Citation

Structural Basis for the Recognition of Eukaryotic Elongation Factor 2 Kinase by Calmodulin
Lee, K., Alphonse, S., Piserchio, A., Tavares, C.D.J., Giles, D.H., Wellmann, R.M., Dalby, K.N., Ghose, R.
Structure (2016), 24, 1441-1451, PubMed 27499441 , DOI 10.1016/j.str.2016.06.015 , Abstract

Related entities 1. Calmodulin, : 11 : 88 entities Detail

Related entities 2. Eukaryotic elongation factor 2 kinase, : 1 : 2 : 3 entities Detail

Experiments performed 22 experiments Detail

1 3D HNCO

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 308.15 (±0.1) K, pH 6.8 (±0.2), Details 320 uM [U-99% 13C; U-99% 15N] Calmodulin, 320 uM eEF2K_74-100, 95% H2O/5% D2O

#	Name	Isotope labeling	Concentration
1	Calmodulin	[U-99% 13C; U-99% 15N]	320 (±10.0) uM
2	eEF2K_74-100	natural abundance	320 (±10.0) uM
3	H2O	natural abundance	95 %
4	D2O	natural abundance	5 %
5	BisTris	natural abundance	20 mM
6	Potassium Chloride	natural abundance	150 mM
7	Calcium Chloride	natural abundance	10 mM

2 3D HN(CA)CO

Instrument

Varian INOVA - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	Calmodulin	[U-99% 13C; U-99% 15N]	320 (±10.0) uM
2	eEF2K_74-100	natural abundance	320 (±10.0) uM
3	H2O	natural abundance	95 %
4	D2O	natural abundance	5 %
5	BisTris	natural abundance	20 mM
6	Potassium Chloride	natural abundance	150 mM
7	Calcium Chloride	natural abundance	10 mM

3 3D CBCA(CO)NH

Instrument

Varian INOVA - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	Calmodulin	[U-99% 13C; U-99% 15N]	320 (±10.0) uM
2	eEF2K_74-100	natural abundance	320 (±10.0) uM
3	H2O	natural abundance	95 %
4	D2O	natural abundance	5 %
5	BisTris	natural abundance	20 mM
6	Potassium Chloride	natural abundance	150 mM
7	Calcium Chloride	natural abundance	10 mM

4 3D HNCACB

Instrument

Bruker Avance - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	Calmodulin	[U-99% 13C; U-99% 15N]	320 (±10.0) uM
2	eEF2K_74-100	natural abundance	320 (±10.0) uM
3	H2O	natural abundance	95 %
4	D2O	natural abundance	5 %
5	BisTris	natural abundance	20 mM
6	Potassium Chloride	natural abundance	150 mM
7	Calcium Chloride	natural abundance	10 mM

5 3D H(CCO)NH

Instrument

Bruker Avance - 500 MHz

Sample

#	Name	Isotope labeling	Concentration
1	Calmodulin	[U-99% 13C; U-99% 15N]	320 (±10.0) uM
2	eEF2K_74-100	natural abundance	320 (±10.0) uM
3	H2O	natural abundance	95 %
4	D2O	natural abundance	5 %
5	BisTris	natural abundance	20 mM
6	Potassium Chloride	natural abundance	150 mM
7	Calcium Chloride	natural abundance	10 mM

6 3D C(CO)NH

Instrument

Varian INOVA - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	Calmodulin	[U-99% 13C; U-99% 15N]	320 (±10.0) uM
2	eEF2K_74-100	natural abundance	320 (±10.0) uM
3	H2O	natural abundance	95 %
4	D2O	natural abundance	5 %
5	BisTris	natural abundance	20 mM
6	Potassium Chloride	natural abundance	150 mM
7	Calcium Chloride	natural abundance	10 mM

7 3D HCCH-TOCSY

Instrument

Varian INOVA - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	Calmodulin	[U-99% 13C; U-99% 15N]	320 (±10.0) uM
2	eEF2K_74-100	natural abundance	320 (±10.0) uM
3	H2O	natural abundance	95 %
4	D2O	natural abundance	5 %
5	BisTris	natural abundance	20 mM
6	Potassium Chloride	natural abundance	150 mM
7	Calcium Chloride	natural abundance	10 mM

8 3D 1H-15N NOESY

Instrument

Bruker Avance - 800 MHz

Sample

#	Name	Isotope labeling	Concentration
1	Calmodulin	[U-99% 13C; U-99% 15N]	320 (±10.0) uM
2	eEF2K_74-100	natural abundance	320 (±10.0) uM
3	H2O	natural abundance	95 %
4	D2O	natural abundance	5 %
5	BisTris	natural abundance	20 mM
6	Potassium Chloride	natural abundance	150 mM
7	Calcium Chloride	natural abundance	10 mM

9 3D 1H-13C NOESY aliphatic

Instrument

Bruker Avance - 800 MHz

Sample

#	Name	Isotope labeling	Concentration
1	Calmodulin	[U-99% 13C; U-99% 15N]	320 (±10.0) uM
2	eEF2K_74-100	natural abundance	320 (±10.0) uM
3	H2O	natural abundance	95 %
4	D2O	natural abundance	5 %
5	BisTris	natural abundance	20 mM
6	Potassium Chloride	natural abundance	150 mM
7	Calcium Chloride	natural abundance	10 mM

10 3D 1H-13C NOESY aromatic

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 308.15 K, pH 6.8, Details 320 uM [U-99% 13C; U-99% 15N] Calmodulin, 320 uM eEF2K_74-100, 100% D2O

#	Name	Isotope labeling	Concentration
15	Calmodulin	[U-99% 13C; U-99% 15N]	320 uM
16	eEF2K_74-100	natural abundance	320 uM
17	D2O	natural abundance	100 %
18	BisTris	natural abundance	20 mM
19	Potassium Chloride	natural abundance	150 mM
20	Calcium Chloride	natural abundance	10 mM

11 3D 1H-13C NOESY aliphatic 13C-filtered

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 308.15 K, pH 6.8, Details 320 uM [U-99% 13C; U-99% 15N] Calmodulin, 320 uM eEF2K_74-100, 100% D2O

#	Name	Isotope labeling	Concentration
15	Calmodulin	[U-99% 13C; U-99% 15N]	320 uM
16	eEF2K_74-100	natural abundance	320 uM
17	D2O	natural abundance	100 %
18	BisTris	natural abundance	20 mM
19	Potassium Chloride	natural abundance	150 mM
20	Calcium Chloride	natural abundance	10 mM

12 3D HNCO

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 308.15 K, pH 6.8 (±0.2), Details 595 uM [U-99% 13C; U-99% 15N] eEF2K_74-100, 595 uM Calmodulin, 95% H2O/5% D2O

#	Name	Isotope labeling	Concentration
8	Calmodulin	natural abundance	595 (±10.0) uM
9	eEF2K_74-100	[U-99% 13C; U-99% 15N]	595 (±10.0) uM
10	H2O	natural abundance	95 %
11	D2O	natural abundance	5 %
12	BisTris	natural abundance	20 mM
13	Potassium Chloride	natural abundance	150 mM
14	Calcium Chloride	natural abundance	10 mM

13 3D CBCA(CO)NH

Instrument

Bruker Avance - 800 MHz

Sample

#	Name	Isotope labeling	Concentration
8	Calmodulin	natural abundance	595 (±10.0) uM
9	eEF2K_74-100	[U-99% 13C; U-99% 15N]	595 (±10.0) uM
10	H2O	natural abundance	95 %
11	D2O	natural abundance	5 %
12	BisTris	natural abundance	20 mM
13	Potassium Chloride	natural abundance	150 mM
14	Calcium Chloride	natural abundance	10 mM

14 3D HNCACB

Instrument

Bruker Avance - 800 MHz

Sample

#	Name	Isotope labeling	Concentration
8	Calmodulin	natural abundance	595 (±10.0) uM
9	eEF2K_74-100	[U-99% 13C; U-99% 15N]	595 (±10.0) uM
10	H2O	natural abundance	95 %
11	D2O	natural abundance	5 %
12	BisTris	natural abundance	20 mM
13	Potassium Chloride	natural abundance	150 mM
14	Calcium Chloride	natural abundance	10 mM

15 3D HNCA

Instrument

Bruker Avance - 900 MHz

Sample

#	Name	Isotope labeling	Concentration
8	Calmodulin	natural abundance	595 (±10.0) uM
9	eEF2K_74-100	[U-99% 13C; U-99% 15N]	595 (±10.0) uM
10	H2O	natural abundance	95 %
11	D2O	natural abundance	5 %
12	BisTris	natural abundance	20 mM
13	Potassium Chloride	natural abundance	150 mM
14	Calcium Chloride	natural abundance	10 mM

16 3D H(CCO)NH

Instrument

Bruker Avance - 900 MHz

Sample

#	Name	Isotope labeling	Concentration
8	Calmodulin	natural abundance	595 (±10.0) uM
9	eEF2K_74-100	[U-99% 13C; U-99% 15N]	595 (±10.0) uM
10	H2O	natural abundance	95 %
11	D2O	natural abundance	5 %
12	BisTris	natural abundance	20 mM
13	Potassium Chloride	natural abundance	150 mM
14	Calcium Chloride	natural abundance	10 mM

17 3D C(CO)NH

Instrument

Varian INOVA - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
8	Calmodulin	natural abundance	595 (±10.0) uM
9	eEF2K_74-100	[U-99% 13C; U-99% 15N]	595 (±10.0) uM
10	H2O	natural abundance	95 %
11	D2O	natural abundance	5 %
12	BisTris	natural abundance	20 mM
13	Potassium Chloride	natural abundance	150 mM
14	Calcium Chloride	natural abundance	10 mM

18 3D HCCH-TOCSY

Instrument

Bruker Avance - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
8	Calmodulin	natural abundance	595 (±10.0) uM
9	eEF2K_74-100	[U-99% 13C; U-99% 15N]	595 (±10.0) uM
10	H2O	natural abundance	95 %
11	D2O	natural abundance	5 %
12	BisTris	natural abundance	20 mM
13	Potassium Chloride	natural abundance	150 mM
14	Calcium Chloride	natural abundance	10 mM

19 3D 1H-15N NOESY

Instrument

Bruker Avance - 900 MHz

Sample

#	Name	Isotope labeling	Concentration
8	Calmodulin	natural abundance	595 (±10.0) uM
9	eEF2K_74-100	[U-99% 13C; U-99% 15N]	595 (±10.0) uM
10	H2O	natural abundance	95 %
11	D2O	natural abundance	5 %
12	BisTris	natural abundance	20 mM
13	Potassium Chloride	natural abundance	150 mM
14	Calcium Chloride	natural abundance	10 mM

20 3D 1H-13C NOESY aromatic

Instrument

Bruker Avance - 500 MHz

Sample

#	Name	Isotope labeling	Concentration
8	Calmodulin	natural abundance	595 (±10.0) uM
9	eEF2K_74-100	[U-99% 13C; U-99% 15N]	595 (±10.0) uM
10	H2O	natural abundance	95 %
11	D2O	natural abundance	5 %
12	BisTris	natural abundance	20 mM
13	Potassium Chloride	natural abundance	150 mM
14	Calcium Chloride	natural abundance	10 mM

21 3D 1H-13C NOESY aromatic

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 308.15 K, pH 6.8, Details 320 uM [U-99% 13C; U-99% 15N] eEF2K_74-100, 320 uM Calmodulin, 100% D2O

#	Name	Isotope labeling	Concentration
21	Calmodulin	natural abundance	320 uM
22	eEF2K_74-100	[U-99% 13C; U-99% 15N]	320 uM
23	D2O	natural abundance	100 %
24	BisTris	natural abundance	20 mM
25	Potassium Chloride	natural abundance	150 mM
26	Calcium Chloride	natural abundance	10 mM

22 3D 1H-13C NOESY aliphatic 13C filtered

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 308.15 K, pH 6.8, Details 320 uM [U-99% 13C; U-99% 15N] eEF2K_74-100, 320 uM Calmodulin, 100% D2O

#	Name	Isotope labeling	Concentration
21	Calmodulin	natural abundance	320 uM
22	eEF2K_74-100	[U-99% 13C; U-99% 15N]	320 uM
23	D2O	natural abundance	100 %
24	BisTris	natural abundance	20 mM
25	Potassium Chloride	natural abundance	150 mM
26	Calcium Chloride	natural abundance	10 mM

NMR combined restraints 5 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_30063_5j8h.nef
Input source #2: Coordindates	5j8h.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)
1:20:ASP:OD1	3:1:CA:CA	unknown	unknown	n/a
1:22:ASP:OD1	3:1:CA:CA	unknown	unknown	n/a
1:24:ASP:OD1	3:1:CA:CA	unknown	unknown	n/a
1:26:THR:O	3:1:CA:CA	unknown	unknown	n/a
1:31:GLU:OE1	3:1:CA:CA	unknown	unknown	n/a
1:31:GLU:OE2	3:1:CA:CA	unknown	unknown	n/a
1:56:ASP:OD1	3:2:CA:CA	unknown	unknown	n/a
1:58:ASP:OD1	3:2:CA:CA	unknown	unknown	n/a
1:58:ASP:OD2	3:2:CA:CA	unknown	unknown	n/a
1:60:ASN:OD1	3:2:CA:CA	unknown	unknown	n/a
1:62:THR:O	3:2:CA:CA	unknown	unknown	n/a
1:64:ASP:OD1	3:2:CA:CA	unknown	unknown	n/a
1:67:GLU:OE1	3:2:CA:CA	unknown	unknown	n/a
1:67:GLU:OE2	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

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

-------110-------120-------130-------140--------
SAAELRHVMTNLGEKLTDEEVDEMIREADIDGDGQVNYEEFVQMMTAK
||||||||||||||||||||||||||||||||||||||||||||||||
SAAELRHVMTNLGEKLTDEEVDEMIREADIDGDGQVNYEEFVQMMTAK

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

-----80--------90-------100
SPANSFHFKEAWKHAIQKAKHMPDPWA
|||||||||||||||||||||||||||
SPANSFHFKEAWKHAIQKAKHMPDPWA
--------10--------20-------

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	148	0	0	100.0
B	B	27	0	0	100.0

Content subtype: combined_30063_5j8h.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Covalent bonds	assembly	OK	14		No information
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	1607		99.3 (chain: A, length: 148)
2	Assigned chemical shifts	assigned_chemical_shifts_2	OK	264		96.3 (chain: B, length: 27)
1	Distance restraints	CNS/XPLOR_distance_constraints_2	Warning	4346 (1)	noe	99.3 (chain: A, length: 148), 96.3 (chain: B, length: 27)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_4	OK	293 (293)	.	94.6 (chain: A, length: 148), 66.7 (chain: B, length: 27)

Assigned chemical shifts

Saveframe: assigned_chemical_shifts_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 148, Sequence coverage: 99.3%
- Total number of assignments
  - ¹H chemical shifts: 829
  - ¹³C chemical shifts: 622
  - ¹⁵N chemical shifts: 156
- Completeness of assignments
  - Entity_assemble_ID: A
- Peptide bond of PRO
- 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_chemical_shifts_2
- Status: OK
- Sequence coverage of experimental data
  - Entity_assembly_ID: B, Chain length: 27, Sequence coverage: 96.3%
- Total number of assignments
  - ¹H chemical shifts: 122
  - ¹³C chemical shifts: 115
  - ¹⁵N chemical shifts: 27
- Completeness of assignments
  - Entity_assemble_ID: B
- Peptide bond of PRO
- 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: B

Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
3	GLN	CD	180.649
42	ASN	CG	178.116
49	GLN	CD	180.171
53	ASN	CG	176.35
111	ASN	CG	176.336
143	GLN	CD	178.2

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	867	829	95.6
¹³C chemical shifts	645	616	95.5
¹⁵N chemical shifts	164	156	95.1

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	305	302	99.0
¹³C chemical shifts	296	294	99.3
¹⁵N chemical shifts	146	144	98.6

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	562	527	93.8
¹³C chemical shifts	349	322	92.3
¹⁵N chemical shifts	18	12	66.7

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	80	79	98.8
¹³C chemical shifts	80	79	98.8

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	50	29	58.0
¹³C chemical shifts	50	24	48.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	178	122	68.5
¹³C chemical shifts	132	115	87.1
¹⁵N chemical shifts	28	27	96.4

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	51	49	96.1
¹³C chemical shifts	54	48	88.9
¹⁵N chemical shifts	24	23	95.8

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	127	73	57.5
¹³C chemical shifts	78	67	85.9
¹⁵N chemical shifts	4	4	100.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	8	8	100.0
¹³C chemical shifts	8	8	100.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	28	18	64.3
¹³C chemical shifts	26	16	61.5
¹⁵N chemical shifts	2	2	100.0

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: A, Chain length: 148, Sequence coverage: 99.3%
  - Entity_assembly_ID: B, Chain length: 27, Sequence coverage: 96.3%
- Total number of restraints: 4335
- Weight of restraints: 1.0 (4335)
- Potential type of restraints: square-well-parabolic (4335)
- Range of distance target values: 1.39, 10.92 (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

Dihedral angle restraints

Saveframe: CNS/XPLOR_dihedral_4
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 148, Sequence coverage: 94.6%
  - Entity_assembly_ID: B, Chain length: 27, Sequence coverage: 66.7%
- Total number of restraints: 293
- Total number of restraints per polymer type: 293
- Weight of restraints: 1.0 (293)
- Potential type of restraints: square-well-parabolic (293)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A
  - Chain_ID: B

Keywords Calmodulin eEF2K complex kinase

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BMRB: 30063

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Related entities 1. Calmodulin, : 11 : 88 entities Detail

Related entities 2. Eukaryotic elongation factor 2 kinase, : 1 : 2 : 3 entities Detail

Experiments performed 22 experiments Detail

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