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BMRB: 25796

2N77

NMR solution structure of a complex of PEP-19 bound to the C-domain of apo calmodulin

Authors

Wang, X., Putkey, J.A.

Assembly

complex of PEP-19 bound to the C-domain of apo calmodulin

Entity

1. C-CaM (polymer, Thiol state: not present), 73 monomers, 8407.126 Da Detail

MKDTDSEEEI REAFRVFDKD GNGYISAAEL RHVMTNLGEK LTDEEVDEMI READIDGDGQ VNYEEFVQMM TAK

2. PEP-19 (polymer, Thiol state: not present), 62 monomers, 6775.333 Da Detail

MAERQGAGAT NGKDKTSGEN DGQKKVQEEF DIDMDAPETE RAAVAIQSQF RKFQKKKAGS QS

Total weight

15182.459 Da

Max. entity weight

8407.126 Da

Source organism

Homo sapiens

Exptl. method

solution NMR

Refine. method

simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete1

Sequence coverage: 61.5 %, Completeness: 56.9 %, Completeness (bb): 58.0 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	56.9 % (868 of 1526)	57.9 % (465 of 803)	55.1 % (317 of 575)	58.1 % (86 of 148)
Backbone	58.0 % (469 of 808)	59.6 % (167 of 280)	56.1 % (221 of 394)	60.4 % (81 of 134)
Sidechain	55.9 % (471 of 842)	57.0 % (298 of 523)	55.1 % (168 of 305)	35.7 % (5 of 14)
Aromatic	45.0 % (36 of 80)	57.5 % (23 of 40)	32.5 % (13 of 40)
Methyl	67.3 % (70 of 104)	67.3 % (35 of 52)	67.3 % (35 of 52)

1. C-CaM

MKDTDSEEEI REAFRVFDKD GNGYISAAEL RHVMTNLGEK LTDEEVDEMI READIDGDGQ VNYEEFVQMM TAK

2. PEP-19

MAERQGAGAT NGKDKTSGEN DGQKKVQEEF DIDMDAPETE RAAVAIQSQF RKFQKKKAGS QS

Show sample condition

Sample #1

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.3 (±0.1), Details pH6.3

#	Name	Isotope labeling	Concentration
1	C-CaM	[U-100% 13C; U-100% 15N]	0.8 mM
2	PEP_19	natural abundance	1.0 mM
3	potassium chloride	natural abundance	100 mM
4	EDTA	[U-2H]	5 mM
5	DSS	[U-2H]	10 uM
6	imidazole	[U-2H]	10 mM
7	H2O	natural abundance	95 %
8	D2O	natural abundance	5 %

Sample #2

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.3 (±0.1), Details pH 6.3

#	Name	Isotope labeling	Concentration
9	PEP_19	[U-100% 13C; U-100% 15N]	0.8 mM
10	C-CaM	natural abundance	1.0 mM
11	potassium chloride	natural abundance	100 mM
12	EDTA	[U-2H]	5 mM
13	DSS	[U-2H]	10 uM
14	imidazole	[U-2H]	10 mM
15	H2O	natural abundance	95 %
16	D2O	natural abundance	5 %

Sample #3

Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 6.3 (±0.1)

#	Name	Isotope labeling	Concentration
17	C-CaM	[U-100% 13C; U-100% 15N]	0.8 mM
18	PEP_19	natural abundance	1.0 mM
19	potassium chloride	natural abundance	100 mM
20	EDTA	[U-2H]	5 mM
21	DSS	[U-2H]	10 uM
22	imidazole	[U-2H]	10 mM
23	D2O	natural abundance	100 %

Sample #4

Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 6.3 (±0.1)

#	Name	Isotope labeling	Concentration
24	PEP-19	[U-100% 13C; U-100% 15N]	0.8 mM
25	C-CaM	natural abundance	1.0 mM
26	potassium chloride	natural abundance	100 mM
27	EDTA	[U-2H]	5 mM
28	DSS	[U-2H]	10 uM
29	imidazole	[U-2H]	10 mM
30	D2O	natural abundance	100 %

Chem. Shift Complete2

Sequence coverage: 43.7 %, Completeness: 47.4 %, Completeness (bb): 48.3 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	47.4 % (1448 of 3052)	49.2 % (790 of 1606)	44.6 % (513 of 1150)	49.0 % (145 of 296)
Backbone	48.3 % (780 of 1616)	50.2 % (281 of 560)	46.1 % (363 of 788)	50.7 % (136 of 268)
Sidechain	46.9 % (789 of 1684)	48.7 % (509 of 1046)	44.4 % (271 of 610)	32.1 % (9 of 28)
Aromatic	39.4 % (63 of 160)	52.5 % (42 of 80)	26.2 % (21 of 80)
Methyl	54.8 % (114 of 208)	54.8 % (57 of 104)	54.8 % (57 of 104)

1. C-CaM

MKDTDSEEEI REAFRVFDKD GNGYISAAEL RHVMTNLGEK LTDEEVDEMI READIDGDGQ VNYEEFVQMM TAK

2. PEP-19

MAERQGAGAT NGKDKTSGEN DGQKKVQEEF DIDMDAPETE RAAVAIQSQF RKFQKKKAGS QS

Show sample condition

Sample #1

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.3 (±0.1), Details pH6.3

#	Name	Isotope labeling	Concentration
1	C-CaM	[U-100% 13C; U-100% 15N]	0.8 mM
2	PEP_19	natural abundance	1.0 mM
3	potassium chloride	natural abundance	100 mM
4	EDTA	[U-2H]	5 mM
5	DSS	[U-2H]	10 uM
6	imidazole	[U-2H]	10 mM
7	H2O	natural abundance	95 %
8	D2O	natural abundance	5 %

Sample #2

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.3 (±0.1), Details pH 6.3

#	Name	Isotope labeling	Concentration
9	PEP_19	[U-100% 13C; U-100% 15N]	0.8 mM
10	C-CaM	natural abundance	1.0 mM
11	potassium chloride	natural abundance	100 mM
12	EDTA	[U-2H]	5 mM
13	DSS	[U-2H]	10 uM
14	imidazole	[U-2H]	10 mM
15	H2O	natural abundance	95 %
16	D2O	natural abundance	5 %

Sample #3

Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 6.3 (±0.1)

#	Name	Isotope labeling	Concentration
17	C-CaM	[U-100% 13C; U-100% 15N]	0.8 mM
18	PEP_19	natural abundance	1.0 mM
19	potassium chloride	natural abundance	100 mM
20	EDTA	[U-2H]	5 mM
21	DSS	[U-2H]	10 uM
22	imidazole	[U-2H]	10 mM
23	D2O	natural abundance	100 %

Sample #4

Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 6.3 (±0.1)

#	Name	Isotope labeling	Concentration
24	PEP-19	[U-100% 13C; U-100% 15N]	0.8 mM
25	C-CaM	natural abundance	1.0 mM
26	potassium chloride	natural abundance	100 mM
27	EDTA	[U-2H]	5 mM
28	DSS	[U-2H]	10 uM
29	imidazole	[U-2H]	10 mM
30	D2O	natural abundance	100 %

LACS Plot; CA

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	na	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	na	indirect	0.1013291

Referencing offset: -0.15 ppm, Outliers: 2 Detail

LACS Plot; CB

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	na	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	na	indirect	0.1013291

Referencing offset: -0.15 ppm, Outliers: 2 Detail

LACS Plot; HA

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	na	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	na	indirect	0.1013291

Referencing offset: 0.03 ppm, Outliers: 1 Detail

LACS Plot; CO

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	na	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	na	indirect	0.1013291

Referencing offset: 0.19 ppm, Outliers: 3 Detail

Protein Blocks Logo

Calculated from 20 models in PDB: 2N77, Strand ID: A, B Detail

Release date

2016-11-27

Citation

PEP-19 modulates calcium binding to calmodulin by electrostatic steering
Wang, X., Putkey, J.A.
Nat. Commun. (2016), 7, 13583-13583, PubMed 27876793 , DOI 10.1038/ncomms13583 , Abstract

Related entities 1. C-CaM, : 11 : 174 entities Detail

Related entities 2. PEP-19, : 2 : 12 entities Detail

Interaction partners 2. PEP-19, : 5 interactors Detail

More details for 5 interactors identified by 3 citations