BMRB: 34209

Backbone structure of Des-Arg10-Kallidin (DAKD) peptide bound to human Bradykinin 1 Receptor (B1R) 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 dynamicsnanananana

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 312.5 uM [U-13C; U-15N] K1 Des-Arg10-Kallidin (DAKD), 312.5 uM not labeled human B1R, 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		312.5 (±27.5) uM
2	human B1R	natural abundance		312.5 (±27.5) uM
3	AMUPOL	natural abundance		10 (±0.3) mM
4	HEPES	natural abundance		50 mM
5	NaCl	natural abundance		150 mM
6	DDM	natural abundance		4 % w/v
7	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 312.5 uM [U-13C; U-15N] R2S7 Des-Arg10-Kallidin (DAKD), 312.5 uM not labeled human B1R, 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
8	Des-Arg10-Kallidin (DAKD)	[U-13C; U-15N] R2S7		312.5 (±27.5) uM
9	human B1R	natural abundance		312.5 (±27.5) uM
10	AMUPOL	natural abundance		10 (±0.3) mM
11	HEPES	natural abundance		50 mM
12	NaCl	natural abundance		150 mM
13	DDM	natural abundance		4 % w/v
14	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 312.5 uM [U-13C; U-15N] P3 Des-Arg10-Kallidin (DAKD), 312.5 uM not labeled human B1R, 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
15	Des-Arg10-Kallidin (DAKD)	[U-13C; U-15N] P3		312.5 (±27.5) uM
16	human B1R	natural abundance		312.5 (±27.5) uM
17	AMUPOL	natural abundance		10 (±0.3) mM
18	HEPES	natural abundance		50 mM
19	NaCl	natural abundance		150 mM
20	DDM	natural abundance		4 % w/v
21	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 312.5 uM [U-13C; U-15N] P4 Des-Arg10-Kallidin (DAKD), 312.5 uM not labeled human B1R, 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
22	Des-Arg10-Kallidin (DAKD)	[U-13C; U-15N] P4		312.5 (±27.5) uM
23	human B1R	natural abundance		312.5 (±27.5) uM
24	AMUPOL	natural abundance		10 (±0.3) mM
25	HEPES	natural abundance		50 mM
26	NaCl	natural abundance		150 mM
27	DDM	natural abundance		4 % w/v
28	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 312.5 uM [U-13C; U-15N] G5F6 Des-Arg10-Kallidin (DAKD), 312.5 uM not labeled human B1R, 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
29	Des-Arg10-Kallidin (DAKD)	[U-13C; U-15N] G5F6		312.5 (±27.5) uM
30	human B1R	natural abundance		312.5 (±27.5) uM
31	AMUPOL	natural abundance		10 (±0.3) mM
32	HEPES	natural abundance		50 mM
33	NaCl	natural abundance		150 mM
34	DDM	natural abundance		4 % w/v
35	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 312.5 uM [U-13C; U-15N] S7P9 Des-Arg10-Kallidin (DAKD), 312.5 uM not labeled human B1R, 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
36	Des-Arg10-Kallidin (DAKD)	[U-13C; U-15N] S7P9		312.5 (±27.5) uM
37	human B1R	natural abundance		312.5 (±27.5) uM
38	AMUPOL	natural abundance		10 (±0.3) mM
39	HEPES	natural abundance		50 mM
40	NaCl	natural abundance		150 mM
41	DDM	natural abundance		4 % w/v
42	CHS	natural abundance		0.4 % w/v

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Calculated from 10 models in PDB: 6F3Y, 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 13 experiments Detail

NMR combined restraints 3 contents Detail