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BMRB: 19608

2MGY

Solution structure of the mitochondrial translocator protein (TSPO) in complex with its high-affinity ligand PK11195

Authors

Jaremko, M., Jaremko, L., Giller, K., Becker, S., Zweckstetter, M.

Assembly

mitochondrial translocator protein (TSPO) in complex with its high-affinity ligand PK11195

Entity

1. mitochondrial translocator protein (TSPO) in complex with its high-affinity ligand PK11195, entity 1 (polymer, Thiol state: not present), 169 monomers, 18784.55 Da Detail

MPESWVPAVG LTLVPSLGGF MGAYFVRGEG LRWYAGLQKP SWHPPRWTLA PIWGTLYSAM GYGSYIVWKE LGGFTEDAMV PLGLYTGQLA LNWAWPPIFF GARQMGWALA DLLLVSGVAT ATTLAWHRVS PPAARLLYPY LAWLAFATVL NYYVWRDNSG RRGGSRLAE

2. N-[(2R)-butan-2-yl]-1-(2-chlorophenyl)-N-methylisoquinoline-3-carboxamide (non-polymer), 352.857 Da

Total weight

19137.408 Da

Max. entity weight

18784.55 Da

Source organism

Mus musculus

Exptl. method

solution NMR

Refine. method

simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 99.4 %, Completeness: 93.9 %, Completeness (bb): 96.8 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	93.9 % (1867 of 1989)	94.3 % (957 of 1015)	92.6 % (741 of 800)	97.1 % (169 of 174)
Backbone	96.8 % (956 of 988)	98.0 % (338 of 345)	95.9 % (467 of 487)	96.8 % (151 of 156)
Sidechain	91.1 % (1048 of 1150)	91.6 % (614 of 670)	90.0 % (416 of 462)	100.0 % (18 of 18)
Aromatic	73.6 % (215 of 292)	74.7 % (109 of 146)	70.1 % (94 of 134)	100.0 % (12 of 12)
Methyl	98.1 % (202 of 206)	98.1 % (101 of 103)	98.1 % (101 of 103)

1. entity 1

MPESWVPAVG LTLVPSLGGF MGAYFVRGEG LRWYAGLQKP SWHPPRWTLA PIWGTLYSAM GYGSYIVWKE LGGFTEDAMV PLGLYTGQLA LNWAWPPIFF GARQMGWALA DLLLVSGVAT ATTLAWHRVS PPAARLLYPY LAWLAFATVL NYYVWRDNSG RRGGSRLAE

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 315 K, pH 6.0

#	Name	Isotope labeling	Concentration
1	entity_1	[U-100% 13C; U-100% 15N]	0.9 mM
2	PKA	natural abundance	2.9 mM
3	sodium phosphate buffer	natural abundance	10 mM
4	DPC micelles	[U-100% 2H]	60 mM
5	H2O	natural abundance	90 %
6	D2O	natural abundance	10 %

Sample #2

Solvent system 100% D2O, Pressure 1 atm, Temperature 315 K, pH 6.0

#	Name	Isotope labeling	Concentration
7	entity_1	[U-100% 13C; U-100% 15N]	0.9 mM
8	PKA	natural abundance	2.9 mM
9	sodium phosphate buffer	natural abundance	10 mM
10	DPC micelles	[U-2H]	60 mM
11	D2O	natural abundance	100 %

Sample #3

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 315 K, pH 6.0

#	Name	Isotope labeling	Concentration
12	entity_1	[U-13C; U-15N; U-2H]	0.8 mM
13	PKA	natural abundance	2.9 mM
14	sodium phosphate buffer	natural abundance	10 mM
15	DPC micelles	[U-100% 2H]	60 mM
16	H2O	natural abundance	90 %
17	D2O	natural abundance	10 %

Sample #4

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 315 K, pH 6.0

#	Name	Isotope labeling	Concentration
18	entity_1	[U-2H; U-1H, 15N,13C-TRP, ARG]	0.5 mM
19	PKA	natural abundance	2.9 mM
20	sodium phosphate buffer	natural abundance	10 mM
21	DPC micelles	[U-100% 2H]	60 mM
22	H2O	natural abundance	90 %
23	D2O	natural abundance	10 %

Sample #5

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 315 K, pH 6.0

#	Name	Isotope labeling	Concentration
24	entity_1	[U-2H,15N; Idelta1/Leu,ValproS-13CH3]	0.5 mM
25	PKA	natural abundance	2.9 mM
26	sodium phosphate buffer	natural abundance	10 mM
27	DPC micelles	[U-100% 2H]	60 mM
28	H2O	natural abundance	90 %
29	D2O	natural abundance	10 %

Sample #6

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 315 K, pH 6.0

#	Name	Isotope labeling	Concentration
30	entity_1	[U-2H; U-1H, 15N,13C-Ile,Lys,Pro,Gly]	0.5 mM
31	PKA	natural abundance	2.9 mM
32	sodium phosphate buffer	natural abundance	10 mM
33	DPC micelles	[U-100% 2H]	60 mM
34	H2O	natural abundance	90 %
35	D2O	natural abundance	10 %

Sample #7

Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 315 K, pH 6.0

#	Name	Isotope labeling	Concentration
36	entity_1	[U-2H; U-1H,15N-Leu,Phe]	0.5 mM
37	PKA	natural abundance	2.9 mM
38	sodium phosphate buffer	natural abundance	10 mM
39	DPC micelles	[U-100% 2H]	60 mM
40	H2O	natural abundance	93 %
41	D2O	natural abundance	7 %

Protein Blocks Logo

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

Release date

2014-03-30

Citation

Structure of the mitochondrial translocator protein in complex with a diagnostic ligand
Jaremko, M., Jaremko, L., Giller, K., Becker, S., Zweckstetter, M.
Science (2014), 343, 1363-1366, PubMed 24653034 , DOI 10.1126/science.1248725 , Abstract

Related entities 1. mitochondrial translocator protein (TSPO) in complex with its high-affinity ligand PK11195, entity 1, : 1 : 3 : 18 entities Detail

Interaction partners 1. mitochondrial translocator protein (TSPO) in complex with its high-affinity ligand PK11195, entity 1, : 2 interactors Detail

More details for 2 interactors identified by 2 citations

Experiments performed 51 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 315 K, pH 6.0

#	Name	Isotope labeling	Concentration
1	entity_1	[U-100% 13C; U-100% 15N]	0.9 mM
2	PKA	natural abundance	2.9 mM
3	sodium phosphate buffer	natural abundance	10 mM
4	DPC micelles	[U-100% 2H]	60 mM
5	H2O	natural abundance	90 %
6	D2O	natural abundance	10 %

2 2D 1H-13C HSQC aliphatic

Instrument

Bruker Avance - 900 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 315 K, pH 6.0

#	Name	Isotope labeling	Concentration
1	entity_1	[U-100% 13C; U-100% 15N]	0.9 mM
2	PKA	natural abundance	2.9 mM
3	sodium phosphate buffer	natural abundance	10 mM
4	DPC micelles	[U-100% 2H]	60 mM
5	H2O	natural abundance	90 %
6	D2O	natural abundance	10 %

3 2D 1H-13C HSQC aromatic

Instrument

Bruker Avance - 900 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 315 K, pH 6.0

#	Name	Isotope labeling	Concentration
1	entity_1	[U-100% 13C; U-100% 15N]	0.9 mM
2	PKA	natural abundance	2.9 mM
3	sodium phosphate buffer	natural abundance	10 mM
4	DPC micelles	[U-100% 2H]	60 mM
5	H2O	natural abundance	90 %
6	D2O	natural abundance	10 %

4 3D CBCA(CO)NH

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 315 K, pH 6.0

#	Name	Isotope labeling	Concentration
1	entity_1	[U-100% 13C; U-100% 15N]	0.9 mM
2	PKA	natural abundance	2.9 mM
3	sodium phosphate buffer	natural abundance	10 mM
4	DPC micelles	[U-100% 2H]	60 mM
5	H2O	natural abundance	90 %
6	D2O	natural abundance	10 %

5 3D HNCO

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 315 K, pH 6.0

#	Name	Isotope labeling	Concentration
1	entity_1	[U-100% 13C; U-100% 15N]	0.9 mM
2	PKA	natural abundance	2.9 mM
3	sodium phosphate buffer	natural abundance	10 mM
4	DPC micelles	[U-100% 2H]	60 mM
5	H2O	natural abundance	90 %
6	D2O	natural abundance	10 %

6 3D HNCA

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 315 K, pH 6.0

#	Name	Isotope labeling	Concentration
1	entity_1	[U-100% 13C; U-100% 15N]	0.9 mM
2	PKA	natural abundance	2.9 mM
3	sodium phosphate buffer	natural abundance	10 mM
4	DPC micelles	[U-100% 2H]	60 mM
5	H2O	natural abundance	90 %
6	D2O	natural abundance	10 %

7 3D HNCACB

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 315 K, pH 6.0

#	Name	Isotope labeling	Concentration
1	entity_1	[U-100% 13C; U-100% 15N]	0.9 mM
2	PKA	natural abundance	2.9 mM
3	sodium phosphate buffer	natural abundance	10 mM
4	DPC micelles	[U-100% 2H]	60 mM
5	H2O	natural abundance	90 %
6	D2O	natural abundance	10 %

8 3D HN(CO)CA

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 315 K, pH 6.0

#	Name	Isotope labeling	Concentration
1	entity_1	[U-100% 13C; U-100% 15N]	0.9 mM
2	PKA	natural abundance	2.9 mM
3	sodium phosphate buffer	natural abundance	10 mM
4	DPC micelles	[U-100% 2H]	60 mM
5	H2O	natural abundance	90 %
6	D2O	natural abundance	10 %

9 3D HCCH-TOCSY

Instrument

Bruker Avance - 900 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 315 K, pH 6.0

#	Name	Isotope labeling	Concentration
1	entity_1	[U-100% 13C; U-100% 15N]	0.9 mM
2	PKA	natural abundance	2.9 mM
3	sodium phosphate buffer	natural abundance	10 mM
4	DPC micelles	[U-100% 2H]	60 mM
5	H2O	natural abundance	90 %
6	D2O	natural abundance	10 %

10 3D 1H-15N NOESY

Instrument

Bruker Avance - 900 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 315 K, pH 6.0

#	Name	Isotope labeling	Concentration
1	entity_1	[U-100% 13C; U-100% 15N]	0.9 mM
2	PKA	natural abundance	2.9 mM
3	sodium phosphate buffer	natural abundance	10 mM
4	DPC micelles	[U-100% 2H]	60 mM
5	H2O	natural abundance	90 %
6	D2O	natural abundance	10 %

11 3D 1H-13C NOESY aliphatic

Instrument

Bruker Avance - 900 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 315 K, pH 6.0

#	Name	Isotope labeling	Concentration
1	entity_1	[U-100% 13C; U-100% 15N]	0.9 mM
2	PKA	natural abundance	2.9 mM
3	sodium phosphate buffer	natural abundance	10 mM
4	DPC micelles	[U-100% 2H]	60 mM
5	H2O	natural abundance	90 %
6	D2O	natural abundance	10 %

12 3D 1H-13C NOESY aromatic

Instrument

Bruker Avance - 900 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 315 K, pH 6.0

#	Name	Isotope labeling	Concentration
1	entity_1	[U-100% 13C; U-100% 15N]	0.9 mM
2	PKA	natural abundance	2.9 mM
3	sodium phosphate buffer	natural abundance	10 mM
4	DPC micelles	[U-100% 2H]	60 mM
5	H2O	natural abundance	90 %
6	D2O	natural abundance	10 %

13 3D 1H-13C NOESY

Instrument

Bruker Avance - 900 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 315 K, pH 6.0

#	Name	Isotope labeling	Concentration
1	entity_1	[U-100% 13C; U-100% 15N]	0.9 mM
2	PKA	natural abundance	2.9 mM
3	sodium phosphate buffer	natural abundance	10 mM
4	DPC micelles	[U-100% 2H]	60 mM
5	H2O	natural abundance	90 %
6	D2O	natural abundance	10 %

14 3D CBCA(CO)NH

Instrument

Bruker Avance - 900 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 315 K, pH 6.0

#	Name	Isotope labeling	Concentration
18	entity_1	[U-2H; U-1H, 15N,13C-TRP, ARG]	0.5 mM
19	PKA	natural abundance	2.9 mM
20	sodium phosphate buffer	natural abundance	10 mM
21	DPC micelles	[U-100% 2H]	60 mM
22	H2O	natural abundance	90 %
23	D2O	natural abundance	10 %

15 3D HNCO

Instrument

Bruker Avance - 900 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 315 K, pH 6.0

#	Name	Isotope labeling	Concentration
18	entity_1	[U-2H; U-1H, 15N,13C-TRP, ARG]	0.5 mM
19	PKA	natural abundance	2.9 mM
20	sodium phosphate buffer	natural abundance	10 mM
21	DPC micelles	[U-100% 2H]	60 mM
22	H2O	natural abundance	90 %
23	D2O	natural abundance	10 %

16 3D HNCA

Instrument

Bruker Avance - 900 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 315 K, pH 6.0

#	Name	Isotope labeling	Concentration
18	entity_1	[U-2H; U-1H, 15N,13C-TRP, ARG]	0.5 mM
19	PKA	natural abundance	2.9 mM
20	sodium phosphate buffer	natural abundance	10 mM
21	DPC micelles	[U-100% 2H]	60 mM
22	H2O	natural abundance	90 %
23	D2O	natural abundance	10 %

17 3D HNCACB

Instrument

Bruker Avance - 900 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 315 K, pH 6.0

#	Name	Isotope labeling	Concentration
18	entity_1	[U-2H; U-1H, 15N,13C-TRP, ARG]	0.5 mM
19	PKA	natural abundance	2.9 mM
20	sodium phosphate buffer	natural abundance	10 mM
21	DPC micelles	[U-100% 2H]	60 mM
22	H2O	natural abundance	90 %
23	D2O	natural abundance	10 %

18 3D HN(CO)CA

Instrument

Bruker Avance - 900 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 315 K, pH 6.0

#	Name	Isotope labeling	Concentration
18	entity_1	[U-2H; U-1H, 15N,13C-TRP, ARG]	0.5 mM
19	PKA	natural abundance	2.9 mM
20	sodium phosphate buffer	natural abundance	10 mM
21	DPC micelles	[U-100% 2H]	60 mM
22	H2O	natural abundance	90 %
23	D2O	natural abundance	10 %

19 3D CBCA(CO)NH

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 315 K, pH 6.0

#	Name	Isotope labeling	Concentration
30	entity_1	[U-2H; U-1H, 15N,13C-Ile,Lys,Pro,Gly]	0.5 mM
31	PKA	natural abundance	2.9 mM
32	sodium phosphate buffer	natural abundance	10 mM
33	DPC micelles	[U-100% 2H]	60 mM
34	H2O	natural abundance	90 %
35	D2O	natural abundance	10 %

20 3D HNCO

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 315 K, pH 6.0

#	Name	Isotope labeling	Concentration
30	entity_1	[U-2H; U-1H, 15N,13C-Ile,Lys,Pro,Gly]	0.5 mM
31	PKA	natural abundance	2.9 mM
32	sodium phosphate buffer	natural abundance	10 mM
33	DPC micelles	[U-100% 2H]	60 mM
34	H2O	natural abundance	90 %
35	D2O	natural abundance	10 %

21 3D HNCA

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 315 K, pH 6.0

#	Name	Isotope labeling	Concentration
30	entity_1	[U-2H; U-1H, 15N,13C-Ile,Lys,Pro,Gly]	0.5 mM
31	PKA	natural abundance	2.9 mM
32	sodium phosphate buffer	natural abundance	10 mM
33	DPC micelles	[U-100% 2H]	60 mM
34	H2O	natural abundance	90 %
35	D2O	natural abundance	10 %

22 3D HNCACB

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 315 K, pH 6.0

#	Name	Isotope labeling	Concentration
30	entity_1	[U-2H; U-1H, 15N,13C-Ile,Lys,Pro,Gly]	0.5 mM
31	PKA	natural abundance	2.9 mM
32	sodium phosphate buffer	natural abundance	10 mM
33	DPC micelles	[U-100% 2H]	60 mM
34	H2O	natural abundance	90 %
35	D2O	natural abundance	10 %

23 3D HN(CO)CA

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 315 K, pH 6.0

#	Name	Isotope labeling	Concentration
30	entity_1	[U-2H; U-1H, 15N,13C-Ile,Lys,Pro,Gly]	0.5 mM
31	PKA	natural abundance	2.9 mM
32	sodium phosphate buffer	natural abundance	10 mM
33	DPC micelles	[U-100% 2H]	60 mM
34	H2O	natural abundance	90 %
35	D2O	natural abundance	10 %

24 2D 1H-13C HSQC aliphatic

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 315 K, pH 6.0

#	Name	Isotope labeling	Concentration
24	entity_1	[U-2H,15N; Idelta1/Leu,ValproS-13CH3]	0.5 mM
25	PKA	natural abundance	2.9 mM
26	sodium phosphate buffer	natural abundance	10 mM
27	DPC micelles	[U-100% 2H]	60 mM
28	H2O	natural abundance	90 %
29	D2O	natural abundance	10 %

25 3D 1H-13C NOESY aliphatic

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 315 K, pH 6.0

#	Name	Isotope labeling	Concentration
24	entity_1	[U-2H,15N; Idelta1/Leu,ValproS-13CH3]	0.5 mM
25	PKA	natural abundance	2.9 mM
26	sodium phosphate buffer	natural abundance	10 mM
27	DPC micelles	[U-100% 2H]	60 mM
28	H2O	natural abundance	90 %
29	D2O	natural abundance	10 %

26 3D CBCA(CO)NH

Instrument

Bruker Avance - 900 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 315 K, pH 6.0

#	Name	Isotope labeling	Concentration
12	entity_1	[U-13C; U-15N; U-2H]	0.8 mM
13	PKA	natural abundance	2.9 mM
14	sodium phosphate buffer	natural abundance	10 mM
15	DPC micelles	[U-100% 2H]	60 mM
16	H2O	natural abundance	90 %
17	D2O	natural abundance	10 %

27 3D HNCO

Instrument

Bruker Avance - 900 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 315 K, pH 6.0

#	Name	Isotope labeling	Concentration
12	entity_1	[U-13C; U-15N; U-2H]	0.8 mM
13	PKA	natural abundance	2.9 mM
14	sodium phosphate buffer	natural abundance	10 mM
15	DPC micelles	[U-100% 2H]	60 mM
16	H2O	natural abundance	90 %
17	D2O	natural abundance	10 %

28 3D HNCA

Instrument

Bruker Avance - 900 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 315 K, pH 6.0

#	Name	Isotope labeling	Concentration
12	entity_1	[U-13C; U-15N; U-2H]	0.8 mM
13	PKA	natural abundance	2.9 mM
14	sodium phosphate buffer	natural abundance	10 mM
15	DPC micelles	[U-100% 2H]	60 mM
16	H2O	natural abundance	90 %
17	D2O	natural abundance	10 %

29 3D HNCACB

Instrument

Bruker Avance - 900 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 315 K, pH 6.0

#	Name	Isotope labeling	Concentration
12	entity_1	[U-13C; U-15N; U-2H]	0.8 mM
13	PKA	natural abundance	2.9 mM
14	sodium phosphate buffer	natural abundance	10 mM
15	DPC micelles	[U-100% 2H]	60 mM
16	H2O	natural abundance	90 %
17	D2O	natural abundance	10 %

30 3D HN(CO)CA

Instrument

Bruker Avance - 900 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 315 K, pH 6.0

#	Name	Isotope labeling	Concentration
12	entity_1	[U-13C; U-15N; U-2H]	0.8 mM
13	PKA	natural abundance	2.9 mM
14	sodium phosphate buffer	natural abundance	10 mM
15	DPC micelles	[U-100% 2H]	60 mM
16	H2O	natural abundance	90 %
17	D2O	natural abundance	10 %

31 3D CBCA(CO)NH

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 315 K, pH 6.0

#	Name	Isotope labeling	Concentration
36	entity_1	[U-2H; U-1H,15N-Leu,Phe]	0.5 mM
37	PKA	natural abundance	2.9 mM
38	sodium phosphate buffer	natural abundance	10 mM
39	DPC micelles	[U-100% 2H]	60 mM
40	H2O	natural abundance	93 %
41	D2O	natural abundance	7 %

32 3D HNCO

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 315 K, pH 6.0

#	Name	Isotope labeling	Concentration
36	entity_1	[U-2H; U-1H,15N-Leu,Phe]	0.5 mM
37	PKA	natural abundance	2.9 mM
38	sodium phosphate buffer	natural abundance	10 mM
39	DPC micelles	[U-100% 2H]	60 mM
40	H2O	natural abundance	93 %
41	D2O	natural abundance	7 %

33 3D HNCA

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 315 K, pH 6.0

#	Name	Isotope labeling	Concentration
36	entity_1	[U-2H; U-1H,15N-Leu,Phe]	0.5 mM
37	PKA	natural abundance	2.9 mM
38	sodium phosphate buffer	natural abundance	10 mM
39	DPC micelles	[U-100% 2H]	60 mM
40	H2O	natural abundance	93 %
41	D2O	natural abundance	7 %

34 3D HNCACB

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 315 K, pH 6.0

#	Name	Isotope labeling	Concentration
36	entity_1	[U-2H; U-1H,15N-Leu,Phe]	0.5 mM
37	PKA	natural abundance	2.9 mM
38	sodium phosphate buffer	natural abundance	10 mM
39	DPC micelles	[U-100% 2H]	60 mM
40	H2O	natural abundance	93 %
41	D2O	natural abundance	7 %

35 3D HN(CO)CA

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 315 K, pH 6.0

#	Name	Isotope labeling	Concentration
36	entity_1	[U-2H; U-1H,15N-Leu,Phe]	0.5 mM
37	PKA	natural abundance	2.9 mM
38	sodium phosphate buffer	natural abundance	10 mM
39	DPC micelles	[U-100% 2H]	60 mM
40	H2O	natural abundance	93 %
41	D2O	natural abundance	7 %

36 3D 1H-13C NOESY aliphatic

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 315 K, pH 6.0

#	Name	Isotope labeling	Concentration
36	entity_1	[U-2H; U-1H,15N-Leu,Phe]	0.5 mM
37	PKA	natural abundance	2.9 mM
38	sodium phosphate buffer	natural abundance	10 mM
39	DPC micelles	[U-100% 2H]	60 mM
40	H2O	natural abundance	93 %
41	D2O	natural abundance	7 %

37 3D 1H-13C NOESY aromatic

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 315 K, pH 6.0

#	Name	Isotope labeling	Concentration
36	entity_1	[U-2H; U-1H,15N-Leu,Phe]	0.5 mM
37	PKA	natural abundance	2.9 mM
38	sodium phosphate buffer	natural abundance	10 mM
39	DPC micelles	[U-100% 2H]	60 mM
40	H2O	natural abundance	93 %
41	D2O	natural abundance	7 %

38 2D 1H-13C HSQC aliphatic

Instrument

Bruker Avance - 900 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 315 K, pH 6.0

#	Name	Isotope labeling	Concentration
7	entity_1	[U-100% 13C; U-100% 15N]	0.9 mM
8	PKA	natural abundance	2.9 mM
9	sodium phosphate buffer	natural abundance	10 mM
10	DPC micelles	[U-2H]	60 mM
11	D2O	natural abundance	100 %

39 2D 1H-13C HSQC aromatic

Instrument

Bruker Avance - 900 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 315 K, pH 6.0

#	Name	Isotope labeling	Concentration
7	entity_1	[U-100% 13C; U-100% 15N]	0.9 mM
8	PKA	natural abundance	2.9 mM
9	sodium phosphate buffer	natural abundance	10 mM
10	DPC micelles	[U-2H]	60 mM
11	D2O	natural abundance	100 %

40 3D 1H-13C NOESY aliphatic

Instrument

Bruker Avance - 900 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 315 K, pH 6.0

#	Name	Isotope labeling	Concentration
7	entity_1	[U-100% 13C; U-100% 15N]	0.9 mM
8	PKA	natural abundance	2.9 mM
9	sodium phosphate buffer	natural abundance	10 mM
10	DPC micelles	[U-2H]	60 mM
11	D2O	natural abundance	100 %

41 3D 1H-13C NOESY aromatic

Instrument

Bruker Avance - 900 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 315 K, pH 6.0

#	Name	Isotope labeling	Concentration
7	entity_1	[U-100% 13C; U-100% 15N]	0.9 mM
8	PKA	natural abundance	2.9 mM
9	sodium phosphate buffer	natural abundance	10 mM
10	DPC micelles	[U-2H]	60 mM
11	D2O	natural abundance	100 %

42 3D HCCH-TOCSY

Instrument

Bruker Avance - 900 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 315 K, pH 6.0

#	Name	Isotope labeling	Concentration
7	entity_1	[U-100% 13C; U-100% 15N]	0.9 mM
8	PKA	natural abundance	2.9 mM
9	sodium phosphate buffer	natural abundance	10 mM
10	DPC micelles	[U-2H]	60 mM
11	D2O	natural abundance	100 %

43 2D 1H-15N HSQC

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 315 K, pH 6.0

#	Name	Isotope labeling	Concentration
12	entity_1	[U-13C; U-15N; U-2H]	0.8 mM
13	PKA	natural abundance	2.9 mM
14	sodium phosphate buffer	natural abundance	10 mM
15	DPC micelles	[U-100% 2H]	60 mM
16	H2O	natural abundance	90 %
17	D2O	natural abundance	10 %

44 2D 1H-15N HSQC

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 315 K, pH 6.0

#	Name	Isotope labeling	Concentration
18	entity_1	[U-2H; U-1H, 15N,13C-TRP, ARG]	0.5 mM
19	PKA	natural abundance	2.9 mM
20	sodium phosphate buffer	natural abundance	10 mM
21	DPC micelles	[U-100% 2H]	60 mM
22	H2O	natural abundance	90 %
23	D2O	natural abundance	10 %

45 2D 1H-15N HSQC

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 315 K, pH 6.0

#	Name	Isotope labeling	Concentration
24	entity_1	[U-2H,15N; Idelta1/Leu,ValproS-13CH3]	0.5 mM
25	PKA	natural abundance	2.9 mM
26	sodium phosphate buffer	natural abundance	10 mM
27	DPC micelles	[U-100% 2H]	60 mM
28	H2O	natural abundance	90 %
29	D2O	natural abundance	10 %

46 2D 1H-15N HSQC

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 315 K, pH 6.0

#	Name	Isotope labeling	Concentration
30	entity_1	[U-2H; U-1H, 15N,13C-Ile,Lys,Pro,Gly]	0.5 mM
31	PKA	natural abundance	2.9 mM
32	sodium phosphate buffer	natural abundance	10 mM
33	DPC micelles	[U-100% 2H]	60 mM
34	H2O	natural abundance	90 %
35	D2O	natural abundance	10 %

47 2D 1H-15N HSQC

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 315 K, pH 6.0

#	Name	Isotope labeling	Concentration
36	entity_1	[U-2H; U-1H,15N-Leu,Phe]	0.5 mM
37	PKA	natural abundance	2.9 mM
38	sodium phosphate buffer	natural abundance	10 mM
39	DPC micelles	[U-100% 2H]	60 mM
40	H2O	natural abundance	93 %
41	D2O	natural abundance	7 %

48 2D 1H-15N HSQC

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 315 K, pH 6.0

#	Name	Isotope labeling	Concentration
7	entity_1	[U-100% 13C; U-100% 15N]	0.9 mM
8	PKA	natural abundance	2.9 mM
9	sodium phosphate buffer	natural abundance	10 mM
10	DPC micelles	[U-2H]	60 mM
11	D2O	natural abundance	100 %

49 3D 1H-15N NOESY

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 315 K, pH 6.0

#	Name	Isotope labeling	Concentration
18	entity_1	[U-2H; U-1H, 15N,13C-TRP, ARG]	0.5 mM
19	PKA	natural abundance	2.9 mM
20	sodium phosphate buffer	natural abundance	10 mM
21	DPC micelles	[U-100% 2H]	60 mM
22	H2O	natural abundance	90 %
23	D2O	natural abundance	10 %

50 2D 1H-13C HSQC aliphatic

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 315 K, pH 6.0

#	Name	Isotope labeling	Concentration
30	entity_1	[U-2H; U-1H, 15N,13C-Ile,Lys,Pro,Gly]	0.5 mM
31	PKA	natural abundance	2.9 mM
32	sodium phosphate buffer	natural abundance	10 mM
33	DPC micelles	[U-100% 2H]	60 mM
34	H2O	natural abundance	90 %
35	D2O	natural abundance	10 %

51 2D 1H-13C HSQC aromatic

Instrument

Bruker Avance - 900 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 315 K, pH 6.0

#	Name	Isotope labeling	Concentration
30	entity_1	[U-2H; U-1H, 15N,13C-Ile,Lys,Pro,Gly]	0.5 mM
31	PKA	natural abundance	2.9 mM
32	sodium phosphate buffer	natural abundance	10 mM
33	DPC micelles	[U-100% 2H]	60 mM
34	H2O	natural abundance	90 %
35	D2O	natural abundance	10 %

NMR combined restraints 4 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints	combined_19608_2mgy.nef
Input source #2: Coordindates	2mgy.cif
Diamagnetism of the molecular assembly	True (excluding Oxygen atoms)
Whether the assembly has a disulfide bond	None
Whether the assembly has a other bond	None
Whether the assembly contains a cyclic polymer	None
Overall data processing status	Warning

Disulfide bonds

None

Other bonds (neither disulfide, covalent nor hydrogen bonds, e.g. Zinc–sulphur bond)

None

Non-standard residues

Chain_ID	Seq_ID	Comp_ID	Chem_comp_name	Experimental evidences
B	1	PKA	N-[(2R)-butan-2-yl]-1-(2-chlorophenyl)-N-methylisoquinoline-3-carboxamide	None

Sequence alignments

Entity_assembly_ID (NMR): A vs Auth_asym_ID (model): A

--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100
MPESWVPAVGLTLVPSLGGFMGAYFVRGEGLRWYAGLQKPSWHPPRWTLAPIWGTLYSAMGYGSYIVWKELGGFTEDAMVPLGLYTGQLALNWAWPPIFF
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MPESWVPAVGLTLVPSLGGFMGAYFVRGEGLRWYAGLQKPSWHPPRWTLAPIWGTLYSAMGYGSYIVWKELGGFTEDAMVPLGLYTGQLALNWAWPPIFF

-------110-------120-------130-------140-------150-------160---------
GARQMGWALADLLLVSGVATATTLAWHRVSPPAARLLYPYLAWLAFATVLNYYVWRDNSGRRGGSRLAE
|||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
GARQMGWALADLLLVSGVATATTLAWHRVSPPAARLLYPYLAWLAFATVLNYYVWRDNSGRRGGSRLAE

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	169	0	0	100.0

Content subtype: combined_19608_2mgy.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	316		99.4 (chain: A, length: 169)
1	Distance restraints	CNS/XPLOR_distance_constraints_4	OK	3436 (1)	noe	99.4 (chain: A, length: 169)
2	Distance restraints	CNS/XPLOR_distance_constraints_3	OK	170 (1)	hbond	68.0 (chain: A, length: 169)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 169, Sequence coverage: 99.4%
- Total number of assignments
  - ¹³C chemical shifts: 316
- Completeness of assignments
  - Entity_assemble_ID: A
- Peptide bond of PRO
- Histogram of normalized assigned chemical shifts
- Random coil index and derived parameters (S² and NMR RMSD)
  - Chain_ID: A

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_4
- Status: OK
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 169, Sequence coverage: 99.4%
- Total number of restraints: 3429
- Weight of restraints: 1.0 (3429)
- Potential type of restraints: square-well-parabolic (3429)
- Range of distance target values: 2.75, 4.25 (Å)
- Histogram of distance target values
- Histogram of discrepancy in distance target values
- Distance restraints per residue
  - Chain_ID: A
  - Chain_ID: B
    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: 169, Sequence coverage: 68.0%
  - Total number of restraints: 170
  - Weight of restraints: 1.0 (170)
  - Potential type of restraints: square-well-parabolic (170)
  - Range of distance target values: 2.0, 3.0 (Å)
  - Histogram of distance target values
  - Distance restraints per residue
    - Chain_ID: A
    - Chain_ID: B
      None
  - Distance restraints on contact map

Keywords DPC micelles, helical membrane channel protein, membrane protein, mitochondrial membrane, mouse, peripheral benzodiazepine receptor, PK11195, protein-ligand complex, solution structure, translocator protein (TSPO)

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Found 1 Document (1.085 seconds)

BMRB: 19608

Sample #1

Sample #2

Sample #3

Sample #4

Sample #5

Sample #6

Sample #7

Related entities 1. mitochondrial translocator protein (TSPO) in complex with its high-affinity ligand PK11195, entity 1, : 1 : 3 : 18 entities Detail

Interaction partners 1. mitochondrial translocator protein (TSPO) in complex with its high-affinity ligand PK11195, entity 1, : 2 interactors Detail

Experiments performed 51 experiments Detail

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