BMRB: 25597

Solution NMR structure of Dynorphin 1-13 bound to Kappa Opioid Receptor

Authors

O'Connor, C., White, K., Doncescu, N., Didenko, T., Roth, B.L., Czaplicki, G., Stevens, R.C., Wuthrich, K., Milon, A.

Assembly

Dynorphin 1-13 bound to Kappa Opioid Receptor

Entity

1. Dynorphin 1-13 bound to Kappa Opioid Receptor (polymer, Thiol state: not present), 13 monomers, 1603.955 Da Detail

YGGFLRRIRP KLK

Formula weight

1603.955 Da

Source organism

Homo sapiens

Exptl. method

solution NMR

Refine. method

simulated annealing, molecular dynamics

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 72.1 %, Completeness (bb): 65.8 % Detail

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Polymer type: polypeptide(L)

	Total	1H	13C	15N
All	72.1 % (129 of 179)	98.0 % (96 of 98)	33.3 % (23 of 69)	83.3 % (10 of 12)
Backbone	65.8 % (50 of 76)	96.3 % (26 of 27)	37.8 % (14 of 37)	83.3 % (10 of 12)
Sidechain	72.8 % (83 of 114)	98.6 % (70 of 71)	30.2 % (13 of 43)
Aromatic	50.0 % (9 of 18)	100.0 % (9 of 9)	0.0 % (0 of 9)
Methyl	50.0 % (6 of 12)	100.0 % (6 of 6)	0.0 % (0 of 6)

1. Dynorphin 1-13

YGGFLRRIRP KLK

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 280 K, pH 6.1, Details After data acquisition in the presence of KOR, the agonist JDTic was added to a final concentration of 1mM and the complete set of NMR experiments was performed on the same sample under identical conditions, in order to obtain information on the non-specific binding of dynorphin.

#	Name	Isotope labeling	Type	Concentration
1	Dynorphin 1-13	[U-15N-GFLI]		1 mM
2	potassium chloride	natural abundance		150 mM
3	MES	[U-2H]		40 mM
4	DSS	natural abundance		100 uM
5	KOR	natural abundance		10 uM
6	DDM	natural abundance		8 mM
7	CHS	natural abundance		1.6 mM
8	H2O	natural abundance		90 %
9	D2O	natural abundance		10 %

Sample #2

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 280 K, pH 6.1, Details After data acquisition in the presence of KOR, the agonist JDTic was added to a final concentration of 1mM and the complete set of NMR experiments was performed on the same sample under identical conditions, in order to obtain information on the non-specific binding of dynorphin.

#	Name	Isotope labeling	Type	Concentration
10	Dynorphin 1-13	[U-15N-GFLIR; U-13C-R]		1 mM
11	potassium chloride	natural abundance		150 mM
12	MES	[U-2H]		40 mM
13	DSS	natural abundance		100 uM
14	KOR	natural abundance		10 uM
15	DDM	natural abundance		8 mM
16	CHS	natural abundance		1.6 mM
17	H2O	natural abundance		90 %
18	D2O	natural abundance		10 %

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Protein Blocks Logo

Calculated from 10 models in PDB: 2N2F, Strand ID: A Detail

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Release date

2015-09-09

Citation

NMR structure and dynamics of the agonist dynorphin peptide bound to the human kappa opioid receptor
O'Connor, C., White, K., Doncescu, N., Didenko, T., Roth, B.L., Czaplicki, G., Stevens, R.C., Wuthrich, K., Milon, A.
Proc. Natl. Acad. Sci. U. S. A. (2015), 112, 11852-11857, PubMed 26372966 , DOI 10.1073/pnas.1510117112 , Abstract

Related entities 1. Dynorphin 1-13 bound to Kappa Opioid Receptor, : 9 : 1 entities Detail

Experiments performed 7 experiments Detail