BMRB: 34208

Backbone structure of Des-Arg10-Kallidin (DAKD) peptide in frozen DDM/CHS detergent micelle solution determined by DNP-enhanced MAS SSNMR

Authors

Mao, J., Kuenze, G., Joedicke, L., Meiler, J., Michel, H., Glaubitz, C.

Assembly

Kininogen-1

Entity

1. Kininogen-1 (polymer, Thiol state: not present), 9 monomers, 1032.194 Da Detail

KRPPGFSPF

Formula weight

1032.194 Da

Source organism

Homo sapiens

Exptl. method

NMR

Refine. method

torsion angle dynamics

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 56.6 %, Completeness (bb): 93.8 % Detail

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Polymer type: polypeptide(L)

	Total	13C	15N
All	56.6 % (30 of 53)	53.2 % (25 of 47)	83.3 % (5 of 6)
Backbone	93.8 % (30 of 32)	96.2 % (25 of 26)	83.3 % (5 of 6)
Sidechain	27.6 % (8 of 29)	27.6 % (8 of 29)
Aromatic	0.0 % (0 of 10)	0.0 % (0 of 10)

1. entity 1

KRPPGFSPF

Show sample condition

Sample #1

Solvent system 10% H2O/ 40%D2O/ 50% d8-glycerol, Pressure 1 atm, Temperature 110 K, pH 7.6, Details 300 uM [U-13C; U-15N] K1 Des-Arg10-Kallidin (DAKD), 10 mM not labeled AMUPOL, 50 mM not labeled HEPES, 150 mM not labeled NaCl, 4 % w/v not labeled DDM, 0.4 % w/v not labeled CHS, 10% H2O/ 40%D2O/ 50% d8-glycerol

#	Name	Isotope labeling	Type	Concentration
1	Des-Arg10-Kallidin (DAKD)	[U-13C; U-15N] K1		300 uM
2	AMUPOL	natural abundance		10 mM
3	HEPES	natural abundance		50 mM
4	NaCl	natural abundance		150 mM
5	DDM	natural abundance		4 % w/v
6	CHS	natural abundance		0.4 % w/v

Sample #2

Solvent system 10% H2O/ 40%D2O/ 50% d8-glycerol, Pressure 1 atm, Temperature 110 K, pH 7.6, Details 300 uM [U-13C; U-15N] R2S7 Des-Arg10-Kallidin (DAKD), 10 mM not labeled AMUPOL, 50 mM not labeled HEPES, 150 mM not labeled NaCl, 4 % w/v not labeled DDM, 0.4 % w/v not labeled CHS, 10% H2O/ 40%D2O/ 50% d8-glycerol

#	Name	Isotope labeling	Type	Concentration
7	Des-Arg10-Kallidin (DAKD)	[U-13C; U-15N] R2S7		300 uM
8	AMUPOL	natural abundance		10 mM
9	HEPES	natural abundance		50 mM
10	NaCl	natural abundance		150 mM
11	DDM	natural abundance		4 % w/v
12	CHS	natural abundance		0.4 % w/v

Sample #3

Solvent system 10% H2O/ 40%D2O/ 50% d8-glycerol, Pressure 1 atm, Temperature 110 K, pH 7.6, Details 300 uM [U-13C; U-15N] P3 Des-Arg10-Kallidin (DAKD), 10 mM not labeled AMUPOL, 50 mM not labeled HEPES, 150 mM not labeled NaCl, 4 % w/v not labeled DDM, 0.4 % w/v not labeled CHS, 10% H2O/ 40%D2O/ 50% d8-glycerol

#	Name	Isotope labeling	Type	Concentration
13	Des-Arg10-Kallidin (DAKD)	[U-13C; U-15N] P3		300 uM
14	AMUPOL	natural abundance		10 mM
15	HEPES	natural abundance		50 mM
16	NaCl	natural abundance		150 mM
17	DDM	natural abundance		4 % w/v
18	CHS	natural abundance		0.4 % w/v

Sample #4

Solvent system 10% H2O/ 40%D2O/ 50% d8-glycerol, Pressure 1 atm, Temperature 110 K, pH 7.6, Details 300 uM [U-13C; U-15N] P4 Des-Arg10-Kallidin (DAKD), 10 mM not labeled AMUPOL, 50 mM not labeled HEPES, 150 mM not labeled NaCl, 4 % w/v not labeled DDM, 0.4 % w/v not labeled CHS, 10% H2O/ 40%D2O/ 50% d8-glycerol

#	Name	Isotope labeling	Type	Concentration
19	Des-Arg10-Kallidin (DAKD)	[U-13C; U-15N] P4		300 uM
20	AMUPOL	natural abundance		10 mM
21	HEPES	natural abundance		50 mM
22	NaCl	natural abundance		150 mM
23	DDM	natural abundance		4 % w/v
24	CHS	natural abundance		0.4 % w/v

Sample #5

Solvent system 10% H2O/ 40%D2O/ 50% d8-glycerol, Pressure 1 atm, Temperature 110 K, pH 7.6, Details 300 uM [U-13C; U-15N] G5F6 Des-Arg10-Kallidin (DAKD), 10 mM not labeled AMUPOL, 50 mM not labeled HEPES, 150 mM not labeled NaCl, 4 % w/v not labeled DDM, 0.4 % w/v not labeled CHS, 10% H2O/ 40%D2O/ 50% d8-glycerol

#	Name	Isotope labeling	Type	Concentration
25	Des-Arg10-Kallidin (DAKD)	[U-13C; U-15N] G5F6		300 uM
26	AMUPOL	natural abundance		10 mM
27	HEPES	natural abundance		50 mM
28	NaCl	natural abundance		150 mM
29	DDM	natural abundance		4 % w/v
30	CHS	natural abundance		0.4 % w/v

Sample #6

Solvent system 10% H2O/ 40%D2O/ 50% d8-glycerol, Pressure 1 atm, Temperature 110 K, pH 7.6, Details 300 uM [U-13C; U-15N] S7P9 Des-Arg10-Kallidin (DAKD), 10 mM not labeled AMUPOL, 50 mM not labeled HEPES, 150 mM not labeled NaCl, 4 % w/v not labeled DDM, 0.4 % w/v not labeled CHS, 10% H2O/ 40%D2O/ 50% d8-glycerol

#	Name	Isotope labeling	Type	Concentration
31	Des-Arg10-Kallidin (DAKD)	[U-13C; U-15N] S7P9		300 uM
32	AMUPOL	natural abundance		10 mM
33	HEPES	natural abundance		50 mM
34	NaCl	natural abundance		150 mM
35	DDM	natural abundance		4 % w/v
36	CHS	natural abundance		0.4 % w/v

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Calculated from 10 models in PDB: 6F3X, Strand ID: A Detail

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Release date

2018-01-02

Citation

The molecular basis of subtype selectivity of human kinin G-protein-coupled receptors
Joedicke, L., Mao, J., Kuenze, G., Reinhart, C., Kalavacherla, T., Jonker, H., Richter, C., Schwalbe, H., Meiler, J., Preu, J., Michel, H., Glaubitz, C.
Nat. Chem. Biol. (2018), 14, 284-290, PubMed 29334381 , DOI 10.1038/nchembio.2551 , Abstract

Related entities 1. Kininogen-1, : 5 : 5 entities Detail

Interaction partners 1. Kininogen-1, : 10 interactors Detail

Experiments performed 12 experiments Detail

NMR combined restraints 3 contents Detail