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BMRB: 17360

2L7L

Solution structure of Ca2+/calmodulin complexed with a peptide representing the calmodulin-binding domain of calmodulin kinase I

Authors

Gifford, J.L., Ishida, H., Vogel, H.J.

Assembly

calcium-calmodulin complexes

Entity

1. calcium-calmodulin complexes, entity 1 (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. calcium-calmodulin complexes, entity 2 (polymer, Thiol state: not present), 22 monomers, 2599.064 Da Detail

AKSKWKQAFN ATAVVRHMRK LQ

3. CA (non-polymer), 40.078 × 4 Da

Total weight

19465.588 Da

Max. entity weight

16706.21 Da

Source organism

Escherichia coli

Exptl. method

solution NMR

Refine. method

torsion angle dynamics, simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 20.6 %, Completeness: 9.9 %, Completeness (bb): 7.9 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C
All	9.9 % (175 of 1767)	15.6 % (159 of 1016)	2.1 % (16 of 751)
Backbone	7.9 % (67 of 848)	17.5 % (61 of 349)	1.2 % (6 of 499)
Sidechain	10.1 % (109 of 1078)	14.7 % (98 of 667)	2.7 % (11 of 411)
Aromatic	8.8 % (11 of 125)	17.5 % (11 of 63)	0.0 % (0 of 62)
Methyl	8.5 % (14 of 164)	15.9 % (13 of 82)	1.2 % (1 of 82)

1. entity 1

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

2. entity 2

AKSKWKQAFN ATAVVRHMRK LQ

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303 K, pH 6.8, Details Sample for backbone and side chain assignment of CaM in the complex

#	Name	Isotope labeling	Concentration
1	entity_1	[U-13C; U-15N]	0.95 mM
2	entity_2	natural abundance	1.05 mM
3	CALCIUM ION	natural abundance	4 mM
4	DSS	natural abundance	0.5 mM
5	potassium chloride	natural abundance	100 mM
6	Bis-Tris	natural abundance	20 mM
7	sodium azide	natural abundance	0.03 %

Sample #2

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303 K, pH 6.8, Details Sample for collecting intrapeptide NOEs to determine the structure of the bound CaMKI

#	Name	Isotope labeling	Concentration
8	entity_1	[U-2H; U-15N]	0.66 mM
9	entity_2	natural abundance	0.40 mM
10	Bis-Tris	natural abundance	20 mM
11	potassium chloride	natural abundance	100 mM
12	CALCIUM ION	natural abundance	4 mM
13	sodium azide	natural abundance	0.03 %
14	DSS	natural abundance	0.5 mM

Sample #3

Solvent system 100% D2O, Pressure 1 atm, Temperature 303 K, pH 6.8, Details Methionine methyl-labeled CaM sample for the collection of intermolecular NOEs between CaM and the bound peptide

#	Name	Isotope labeling	Concentration
15	entity_1	[1H/13C-methyl Met; U-2H; U-15N]	0.64 mM
16	entity_2	natural abundance	0.83 mM
17	Bis-Tris	natural abundance	20 mM
18	potassium chloride	natural abundance	100 mM
19	CALCIUM ION	natural abundance	4 mM
20	sodium azide	natural abundance	0.03 %
21	DSS	natural abundance	0.5 mM

Sample #4

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303 K, pH 6.8, Details Isotropic U-13;U-15 sample for collection of CaM RDCs

#	Name	Isotope labeling	Concentration
22	entity_1	[U-13C; U-15N]	0.95 mM
23	entity_2	natural abundance	1.05 mM
24	Bis-Tris	natural abundance	20 mM
25	potassium chloride	natural abundance	300 mM
26	CALCIUM ION	natural abundance	4 mM
27	sodium azide	natural abundance	0.03 %
28	DSS	natural abundance	0.5 mM

Sample #5

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303 K, pH 6.8, Details Anisotropic U13;U15 sample for the collection of CaM RDCs

#	Name	Isotope labeling	Concentration
29	entity_1	[U-13C; U-15N]	0.95 mM
30	entity_2	natural abundance	1.05 mM
31	Bis-Tris	natural abundance	20 mM
32	potassium chloride	natural abundance	300 mM
33	CALCIUM ION	natural abundance	4 mM
34	sodium azide	natural abundance	0.03 %
35	DSS	natural abundance	0.5 mM
36	Pf1 phage	natural abundance	16 w/v

Protein Blocks Logo

Calculated from 1 models in PDB: 2L7L, Strand ID: A, B Detail

Release date

2011-03-06

Citation

Fast methionine-based solution structure determination of calcium-calmodulin complexes
Gifford, J.L., Ishida, H., Vogel, H.J.
J. Biomol. NMR (2011), 50, 71-81, PubMed 21360154 , DOI 10.1007/s10858-011-9495-3 , Abstract

Related entities 1. calcium-calmodulin complexes, entity 1, : 11 : 88 entities Detail

Related entities 2. calcium-calmodulin complexes, entity 2, : 1 : 9 : 7 : 1 : 24 entities Detail

Interaction partners 2. calcium-calmodulin complexes, entity 2, : 5 interactors Detail

More details for 5 interactors identified by 5 citations

Experiments performed 16 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303 K, pH 6.8, Details Sample for backbone and side chain assignment of CaM in the complex

#	Name	Isotope labeling	Concentration
1	entity_1	[U-13C; U-15N]	0.95 mM
2	entity_2	natural abundance	1.05 mM
3	CALCIUM ION	natural abundance	4 mM
4	DSS	natural abundance	0.5 mM
5	potassium chloride	natural abundance	100 mM
6	Bis-Tris	natural abundance	20 mM
7	sodium azide	natural abundance	0.03 %

2 2D 1H-13C HSQC

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 303 K, pH 6.8, Details Methionine methyl-labeled CaM sample for the collection of intermolecular NOEs between CaM and the bound peptide

#	Name	Isotope labeling	Concentration
15	entity_1	[1H/13C-methyl Met; U-2H; U-15N]	0.64 mM
16	entity_2	natural abundance	0.83 mM
17	Bis-Tris	natural abundance	20 mM
18	potassium chloride	natural abundance	100 mM
19	CALCIUM ION	natural abundance	4 mM
20	sodium azide	natural abundance	0.03 %
21	DSS	natural abundance	0.5 mM

3 2D 1H-1H COSY

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303 K, pH 6.8, Details Sample for collecting intrapeptide NOEs to determine the structure of the bound CaMKI

#	Name	Isotope labeling	Concentration
8	entity_1	[U-2H; U-15N]	0.66 mM
9	entity_2	natural abundance	0.40 mM
10	Bis-Tris	natural abundance	20 mM
11	potassium chloride	natural abundance	100 mM
12	CALCIUM ION	natural abundance	4 mM
13	sodium azide	natural abundance	0.03 %
14	DSS	natural abundance	0.5 mM

4 3D CBCA(CO)NH

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303 K, pH 6.8, Details Sample for backbone and side chain assignment of CaM in the complex

#	Name	Isotope labeling	Concentration
1	entity_1	[U-13C; U-15N]	0.95 mM
2	entity_2	natural abundance	1.05 mM
3	CALCIUM ION	natural abundance	4 mM
4	DSS	natural abundance	0.5 mM
5	potassium chloride	natural abundance	100 mM
6	Bis-Tris	natural abundance	20 mM
7	sodium azide	natural abundance	0.03 %

5 3D C(CO)NH

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303 K, pH 6.8, Details Sample for backbone and side chain assignment of CaM in the complex

#	Name	Isotope labeling	Concentration
1	entity_1	[U-13C; U-15N]	0.95 mM
2	entity_2	natural abundance	1.05 mM
3	CALCIUM ION	natural abundance	4 mM
4	DSS	natural abundance	0.5 mM
5	potassium chloride	natural abundance	100 mM
6	Bis-Tris	natural abundance	20 mM
7	sodium azide	natural abundance	0.03 %

6 3D HNCO

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303 K, pH 6.8, Details Sample for backbone and side chain assignment of CaM in the complex

#	Name	Isotope labeling	Concentration
1	entity_1	[U-13C; U-15N]	0.95 mM
2	entity_2	natural abundance	1.05 mM
3	CALCIUM ION	natural abundance	4 mM
4	DSS	natural abundance	0.5 mM
5	potassium chloride	natural abundance	100 mM
6	Bis-Tris	natural abundance	20 mM
7	sodium azide	natural abundance	0.03 %

7 3D HNCACB

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303 K, pH 6.8, Details Sample for backbone and side chain assignment of CaM in the complex

#	Name	Isotope labeling	Concentration
1	entity_1	[U-13C; U-15N]	0.95 mM
2	entity_2	natural abundance	1.05 mM
3	CALCIUM ION	natural abundance	4 mM
4	DSS	natural abundance	0.5 mM
5	potassium chloride	natural abundance	100 mM
6	Bis-Tris	natural abundance	20 mM
7	sodium azide	natural abundance	0.03 %

8 3D HBHA(CO)NH

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303 K, pH 6.8, Details Sample for backbone and side chain assignment of CaM in the complex

#	Name	Isotope labeling	Concentration
1	entity_1	[U-13C; U-15N]	0.95 mM
2	entity_2	natural abundance	1.05 mM
3	CALCIUM ION	natural abundance	4 mM
4	DSS	natural abundance	0.5 mM
5	potassium chloride	natural abundance	100 mM
6	Bis-Tris	natural abundance	20 mM
7	sodium azide	natural abundance	0.03 %

9 3D H(CCO)NH

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303 K, pH 6.8, Details Sample for backbone and side chain assignment of CaM in the complex

#	Name	Isotope labeling	Concentration
1	entity_1	[U-13C; U-15N]	0.95 mM
2	entity_2	natural abundance	1.05 mM
3	CALCIUM ION	natural abundance	4 mM
4	DSS	natural abundance	0.5 mM
5	potassium chloride	natural abundance	100 mM
6	Bis-Tris	natural abundance	20 mM
7	sodium azide	natural abundance	0.03 %

10 3D 1H-13C NOESY

Instrument

Bruker Avance - 500 MHz

Sample

#	Name	Isotope labeling	Concentration
15	entity_1	[1H/13C-methyl Met; U-2H; U-15N]	0.64 mM
16	entity_2	natural abundance	0.83 mM
17	Bis-Tris	natural abundance	20 mM
18	potassium chloride	natural abundance	100 mM
19	CALCIUM ION	natural abundance	4 mM
20	sodium azide	natural abundance	0.03 %
21	DSS	natural abundance	0.5 mM

11 3D HN(CA)CO

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303 K, pH 6.8, Details Sample for backbone and side chain assignment of CaM in the complex

#	Name	Isotope labeling	Concentration
1	entity_1	[U-13C; U-15N]	0.95 mM
2	entity_2	natural abundance	1.05 mM
3	CALCIUM ION	natural abundance	4 mM
4	DSS	natural abundance	0.5 mM
5	potassium chloride	natural abundance	100 mM
6	Bis-Tris	natural abundance	20 mM
7	sodium azide	natural abundance	0.03 %

12 2D HMBC

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303 K, pH 6.8, Details Sample for backbone and side chain assignment of CaM in the complex

#	Name	Isotope labeling	Concentration
1	entity_1	[U-13C; U-15N]	0.95 mM
2	entity_2	natural abundance	1.05 mM
3	CALCIUM ION	natural abundance	4 mM
4	DSS	natural abundance	0.5 mM
5	potassium chloride	natural abundance	100 mM
6	Bis-Tris	natural abundance	20 mM
7	sodium azide	natural abundance	0.03 %

13 3D LRCH

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303 K, pH 6.8, Details Sample for backbone and side chain assignment of CaM in the complex

#	Name	Isotope labeling	Concentration
1	entity_1	[U-13C; U-15N]	0.95 mM
2	entity_2	natural abundance	1.05 mM
3	CALCIUM ION	natural abundance	4 mM
4	DSS	natural abundance	0.5 mM
5	potassium chloride	natural abundance	100 mM
6	Bis-Tris	natural abundance	20 mM
7	sodium azide	natural abundance	0.03 %

14 F2-filtered 2D 1H-1H NOESY

Instrument

Bruker Avance - 500 MHz

Sample

#	Name	Isotope labeling	Concentration
8	entity_1	[U-2H; U-15N]	0.66 mM
9	entity_2	natural abundance	0.40 mM
10	Bis-Tris	natural abundance	20 mM
11	potassium chloride	natural abundance	100 mM
12	CALCIUM ION	natural abundance	4 mM
13	sodium azide	natural abundance	0.03 %
14	DSS	natural abundance	0.5 mM

15 2D 1H-15N IPAP HSQC

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303 K, pH 6.8, Details Isotropic U-13;U-15 sample for collection of CaM RDCs

#	Name	Isotope labeling	Concentration
22	entity_1	[U-13C; U-15N]	0.95 mM
23	entity_2	natural abundance	1.05 mM
24	Bis-Tris	natural abundance	20 mM
25	potassium chloride	natural abundance	300 mM
26	CALCIUM ION	natural abundance	4 mM
27	sodium azide	natural abundance	0.03 %
28	DSS	natural abundance	0.5 mM

16 2D 1H-15N IPAP HSQC

Instrument

Bruker Avance - 500 MHz

Sample

State anisotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303 K, pH 6.8, Details Anisotropic U13;U15 sample for the collection of CaM RDCs

#	Name	Isotope labeling	Concentration
29	entity_1	[U-13C; U-15N]	0.95 mM
30	entity_2	natural abundance	1.05 mM
31	Bis-Tris	natural abundance	20 mM
32	potassium chloride	natural abundance	300 mM
33	CALCIUM ION	natural abundance	4 mM
34	sodium azide	natural abundance	0.03 %
35	DSS	natural abundance	0.5 mM
36	Pf1 phage	natural abundance	16 w/v

NMR combined restraints 8 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints, RDC restraints	combined_17360_2l7l.nef
Input source #2: Coordindates	2l7l.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	Error

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)
1:99:TYR:O	3:3:CA:CA	unknown	unknown	n/a
1:22:ASP:OD1	3:1:CA:CA	unknown	unknown	n/a
1:31:GLU:OE1	3:1:CA:CA	unknown	unknown	n/a
1:62:THR:O	3:2:CA:CA	unknown	unknown	n/a
1:26:THR:O	3:1:CA:CA	unknown	unknown	n/a
1:95:ASP:OD1	3:3:CA:CA	unknown	unknown	n/a
1:67:GLU:OE2	3:2:CA:CA	unknown	unknown	n/a
1:67:GLU:OE1	3:2:CA:CA	unknown	unknown	n/a
1:104:GLU:OE1	3:3:CA:CA	unknown	unknown	n/a
1:60:ASN:OD1	3:2:CA:CA	unknown	unknown	n/a
1:129:ASP:OD1	3:4:CA:CA	unknown	unknown	n/a
1:31:GLU:OE2	3:1:CA:CA	unknown	unknown	n/a
1:24:ASP:OD2	3:1:CA:CA	unknown	unknown	n/a
1:58:ASP:OD1	3:2:CA:CA	unknown	unknown	n/a
1:135:GLN:O	3:4:CA:CA	unknown	unknown	n/a
1:104:GLU:OE2	3:3:CA:CA	unknown	unknown	n/a
1:20:ASP:OD2	3:1:CA:CA	unknown	unknown	n/a
1:97:ASN:OD1	3:3:CA:CA	unknown	unknown	n/a
1:140:GLU:OE2	3:4:CA:CA	unknown	unknown	n/a
1:133:ASP:OD2	3:4:CA:CA	unknown	unknown	n/a
1:58:ASP:OD2	3:2:CA:CA	unknown	unknown	n/a
1:131:ASP:OD2	3:4:CA:CA	unknown	unknown	n/a
1:140:GLU:OE1	3:4:CA:CA	unknown	unknown	n/a
1:95:ASP:OD2	3:3:CA:CA	unknown	unknown	n/a
1:22:ASP:OD2	3:1:CA:CA	unknown	unknown	n/a
1:93:ASP:OD2	3:3:CA:CA	unknown	unknown	n/a
1:56:ASP:OD1	3:2:CA:CA	unknown	unknown	n/a
1:56:ASP:OD2	3:2:CA:CA	unknown	unknown	n/a
1:24:ASP:OD1	3:1:CA:CA	unknown	unknown	n/a
1:133:ASP:OD1	3:4:CA:CA	unknown	unknown	n/a
1:93:ASP:OD1	3:3:CA:CA	unknown	unknown	n/a
1:131:ASP:OD1	3:4: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	Distance restraints
C	2	CA	CALCIUM ION	None
C	3	CA	CALCIUM ION	None
C	4	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

-300-----310-------320
AKSKWKQAFNATAVVRHMRKLQ
||||||||||||||||||||||
AKSKWKQAFNATAVVRHMRKLQ
--------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	22	0	0	100.0

Content subtype: combined_17360_2l7l.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Covalent bonds	assembly	OK	32		No information
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	150		5.4 (chain: A, length: 148), 100.0 (chain: B, length: 22)
1	Distance restraints	CNS/XPLOR_distance_constraints_4	Warning	375 (1)	noe	100.0 (chain: B, length: 22)
2	Distance restraints	CNS/XPLOR_distance_constraints_5	Error	24 (1)	undefined	13.5 (chain: A, length: 148), 25.0 (chain: C, length: 4)
3	Distance restraints	CNS/XPLOR_distance_constraints_6	Warning	148 (1)	noe	6.1 (chain: A, length: 148), 81.8 (chain: B, length: 22)
4	Distance restraints	CNS/XPLOR_distance_constraints_3	OK	144 (1)	hbond	60.8 (chain: A, length: 148), 77.3 (chain: B, length: 22)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_2	OK	334 (334)	.	100.0 (chain: A, length: 148), 100.0 (chain: B, length: 22)
1	RDC restraints	CNS/XPLOR_dipolar_coupling_7	OK	115 (115)	.	77.7 (chain: A, length: 148)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 148, Sequence coverage: 5.4%
  - Entity_assembly_ID: B, Chain length: 22, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 141
  - ¹³C chemical shifts: 9
- 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: A
  - Chain_ID: B

Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
310	THR	HG1	4.923

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	149	123	82.6
¹³C chemical shifts	106	1	0.9

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	44	43	97.7
¹³C chemical shifts	44	0	0.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	105	80	76.2
¹³C chemical shifts	62	1	1.6

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	12	12	100.0
¹³C chemical shifts	12	1	8.3

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	13	11	84.6
¹³C chemical shifts	12	0	0.0

Covalent bonds

Saveframe: assembly
- Status: OK

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_4
- Status: Warning
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: B, Chain length: 22, Sequence coverage: 100.0%
- Total number of restraints: 375
- Weight of restraints: 1.0 (375)
- Potential type of restraints: square-well-parabolic (375)
- Range of distance target values: 1.1, 2.75 (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
- Saveframe: CNS/XPLOR_distance_constraints_5
  - Status: Error
  - Experiment type: undefined
  - Sequence coverage of experimental data
    - Entity_assembly_ID: A, Chain length: 148, Sequence coverage: 13.5%
    - Entity_assembly_ID: C, Chain length: 4, Sequence coverage: 25.0%
  - Total number of restraints: 24
  - Weight of restraints: 1.0 (24)
  - Potential type of restraints: square-well-parabolic (24)
  - Range of distance target values: 1.25, 1.25 (Å)
  - Distance restraints per residue
    - Chain_ID: A
    - Chain_ID: B
      None
    - Chain_ID: C
  - Distance restraints on contact map
  - Saveframe: CNS/XPLOR_distance_constraints_6
    - Status: Warning
    - Experiment type: noe
    - Sequence coverage of experimental data
      - Entity_assembly_ID: A, Chain length: 148, Sequence coverage: 6.1%
      - Entity_assembly_ID: B, Chain length: 22, Sequence coverage: 81.8%
    - Total number of restraints: 148
    - Weight of restraints: 1.0 (148)
    - Potential type of restraints: square-well-parabolic (148)
    - Range of distance target values: 3.9, 3.9 (Å)
    - Distance restraints per residue
      - Chain_ID: A
      - Chain_ID: B
      - Chain_ID: C
        None
    - Distance restraints on contact map
    - Saveframe: CNS/XPLOR_distance_constraints_3
      - Status: OK
      - Experiment type: hbond
      - Sequence coverage of experimental data
        Entity_assembly_ID: A, Chain length: 148, Sequence coverage: 60.8%
        --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 ADQLTEEQIAEFKEAFSLFDKDGDGTITTKELGTVMRSLGQNPTEAELQDMINEVDADGNGTIDFPEFLTMMARKMKDTDSEEEIREAFRVFDKDGNGYI |||||||||||||| | |||||||||| |||||||||| | ||||||||||||| ||||||||||||| | .....EEQIAEFKEAFSLF.......I.TKELGTVMRS......EAELQDMINE........I.FPEFLTMMARKMK..DSEEEIREAFRVF.......I --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 -------110-------120-------130-------140-------- SAAELRHVMTNLGEKLTDEEVDEMIREADIDGDGQVNYEEFVQMMTAK |||||||||| |||||||||| | ||| ||| .AAELRHVMTN......DEEVDEMIRE........V.YEE.VQM -------110-------120-------130-------140----
        Entity_assembly_ID: B, Chain length: 22, Sequence coverage: 77.3%
        -300-----310-------320 AKSKWKQAFNATAVVRHMRKLQ ||||||||||||||||| ..SKWKQAFNATAVVRHMR -300-----310-------
      - Total number of restraints: 144
        Medium range restraints, 1 < | i - j | < 5 : 136
        Long range restraints, | i - j | >= 5 : 8
      - Weight of restraints: 1.0 (144)
        Medium range restraints, 1 < | i - j | < 5 : 1.0 (136)
        Long range restraints, | i - j | >= 5 : 1.0 (8)
      - Potential type of restraints: square-well-parabolic (144)
        Medium range restraints, 1 < | i - j | < 5 : square-well-parabolic (136)
        Long range restraints, | i - j | >= 5 : square-well-parabolic (8)
      - Range of distance target values: 1.05, 1.55 (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
        Chain_ID_1: B - Chain_ID_2: B

Dihedral angle restraints

Saveframe: CNS/XPLOR_dihedral_2
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 148, Sequence coverage: 100.0%
  - Entity_assembly_ID: B, Chain length: 22, Sequence coverage: 100.0%
- Total number of restraints: 334
- Total number of restraints per polymer type: 334
- Weight of restraints: 1.0 (334)
- Potential type of restraints: square-well-parabolic (334)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A
  - Chain_ID: B

RDC restraints

Saveframe: CNS/XPLOR_dipolar_coupling_7

Status: OK
Experiment type: .

Sequence coverage of experimental data

Entity_assembly_ID: A, Chain length: 148, Sequence coverage: 77.7%

--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100
ADQLTEEQIAEFKEAFSLFDKDGDGTITTKELGTVMRSLGQNPTEAELQDMINEVDADGNGTIDFPEFLTMMARKMKDTDSEEEIREAFRVFDKDGNGYI
  |||||| |||| ||||||||||||||| ||||| |||||| |||| |  ||||||||||||||  |||  |  | |||| ||   |||||||||||||
..QLTEEQ.AEFK.AFSLFDKDGDGTITT.ELGTV.RSLGQN.TEAE.Q..INEVDADGNGTIDF..FLT..A..M.DTDS.EE...AFRVFDKDGNGYI

-------110-------120-------130-------140--------
SAAELRHVMTNLGEKLTDEEVDEMIREADIDGDGQVNYEEFVQMMTAK
||| ||||||| | ||||||| |  ||||||||||||  ||    |||
SAA.LRHVMTN.G.KLTDEEV.E..READIDGDGQVN..EF....TAK

Total number of restraints: 115
Potential type of restraints: undefined (115)
Range of observed RDC values: 100.0, -100.0 (Hz)
RDC restraints per residue
- Chain_ID: A
  None

Keywords Ca2+/Calmodulin, Calmodulin complex, Calmodulin kinase 1, Calmodulin kinase 1 peptide, solution structure

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BMRB: 17360

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Related entities 1. calcium-calmodulin complexes, entity 1, : 11 : 88 entities Detail

Related entities 2. calcium-calmodulin complexes, entity 2, : 1 : 9 : 7 : 1 : 24 entities Detail

Interaction partners 2. calcium-calmodulin complexes, entity 2, : 5 interactors Detail

Experiments performed 16 experiments Detail

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NMR combined restraints 8 contents Detail