Solution structure of the mitochondrial translocator protein (TSPO) in complex with its high-affinity ligand PK11195
MPESWVPAVG LTLVPSLGGF MGAYFVRGEG LRWYAGLQKP SWHPPRWTLA PIWGTLYSAM GYGSYIVWKE LGGFTEDAMV PLGLYTGQLA LNWAWPPIFF GARQMGWALA DLLLVSGVAT ATTLAWHRVS PPAARLLYPY LAWLAFATVL NYYVWRDNSG RRGGSRLAE
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 RRGGSRLAESolvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 315 K, pH 6.0
# | Name | Isotope labeling | Type | 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 % |
Solvent system 100% D2O, Pressure 1 atm, Temperature 315 K, pH 6.0
# | Name | Isotope labeling | Type | 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 % |
Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 315 K, pH 6.0
# | Name | Isotope labeling | Type | 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 % |
Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 315 K, pH 6.0
# | Name | Isotope labeling | Type | 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 % |
Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 315 K, pH 6.0
# | Name | Isotope labeling | Type | 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 % |
Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 315 K, pH 6.0
# | Name | Isotope labeling | Type | 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 % |
Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 315 K, pH 6.0
# | Name | Isotope labeling | Type | 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 % |