BMRB Entry 19608

Name: Solution structure of the mitochondrial translocator protein (TSPO) in complex with its high-affinity ligand PK11195
Published: 2014-03-31

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PDB ID: 2mgy
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_anomalous, AVS_full, SPARTA
BMRB Entry DOI: doi:10.13018/BMR19608
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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title: Solution structure of the mitochondrial translocator protein (TSPO) in complex with its high-affinity ligand PK11195 PubMed: 24653034

Deposition date: 2013-11-11 Original release date: 2014-03-31

Authors: Jaremko, Mariusz; Jaremko, Lukasz; Giller, Karin; Becker, Stefan; Zweckstetter, Markus

Citation: Jaremko, Mariusz; Jaremko, Lukasz; Giller, Karin; Becker, Stefan; Zweckstetter, Markus. "Structure of the mitochondrial translocator protein in complex with a diagnostic ligand" Science 343, 1363-1366 (2014).

Assembly members:
entity_1, polymer, 169 residues, 18798.848 Da.
N-[(2R)-butan-2-yl]-1-(2-chlorophenyl)-N-methylisoquinoline-3-carboxamide, non-polymer, 352.857 Da.

Natural source: Common Name: Mouse Taxonomy ID: 10090 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Mus musculus

Experimental source: Production method: recombinant technology Host organism: Escherichia coli

Entity Sequences (FASTA):
entity_1: MPESWVPAVGLTLVPSLGGF MGAYFVRGEGLRWYAGLQKP SWHPPRWTLAPIWGTLYSAM GYGSYIVWKELGGFTEDAMV PLGLYTGQLALNWAWPPIFF GARQMGWALADLLLVSGVAT ATTLAWHRVSPPAARLLYPY LAWLAFATVLNYYVWRDNSG RRGGSRLAE

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
1H chemical shifts	1168
13C chemical shifts	738
15N chemical shifts	169

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Entity Assembly ID	Entity Name	Entity ID
1	TSPO	1
2	PKA	2

Samples:

sample_1: entity_1, [U-100% 13C; U-100% 15N], 0.9 mM; PKA 2.9 mM; sodium phosphate buffer 10 mM; DPC micelles, [U-100% 2H], 60 mM; H2O 90%; D2O 10%

sample_2: entity_1, [U-100% 13C; U-100% 15N], 0.9 mM; PKA 2.9 mM; sodium phosphate buffer 10 mM; DPC micelles, [U-2H], 60 mM; D2O 100%

sample_3: entity_1, [U-13C; U-15N; U-2H], 0.8 mM; PKA 2.9 mM; sodium phosphate buffer 10 mM; DPC micelles, [U-100% 2H], 60 mM; H2O 90%; D2O 10%

sample_4: entity_1, [U-2H; U-1H, 15N,13C-TRP, ARG], 0.5 mM; PKA 2.9 mM; sodium phosphate buffer 10 mM; DPC micelles, [U-100% 2H], 60 mM; H2O 90%; D2O 10%

sample_5: entity_1, [U-2H,15N; Idelta1/Leu,ValproS-13CH3], 0.5 mM; PKA 2.9 mM; sodium phosphate buffer 10 mM; DPC micelles, [U-100% 2H], 60 mM; H2O 90%; D2O 10%

sample_6: entity_1, [U-2H; U-1H, 15N,13C-Ile,Lys,Pro,Gly], 0.5 mM; PKA 2.9 mM; sodium phosphate buffer 10 mM; DPC micelles, [U-100% 2H], 60 mM; H2O 90%; D2O 10%

sample_7: entity_1, [U-2H; U-1H,15N-Leu,Phe], 0.5 mM; PKA 2.9 mM; sodium phosphate buffer 10 mM; DPC micelles, [U-100% 2H], 60 mM; H2O 93%; D2O 7%

sample_conditions_1: ionic strength: 10 mM; pH: 6.0; pressure: 1 atm; temperature: 315 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-15N HSQC	sample_1	isotropic	sample_conditions_1
2D 1H-13C HSQC aliphatic	sample_1	isotropic	sample_conditions_1
2D 1H-13C HSQC aromatic	sample_1	isotropic	sample_conditions_1
3D CBCA(CO)NH	sample_1	isotropic	sample_conditions_1
3D HNCO	sample_1	isotropic	sample_conditions_1
3D HNCA	sample_1	isotropic	sample_conditions_1
3D HNCACB	sample_1	isotropic	sample_conditions_1
3D HN(CO)CA	sample_1	isotropic	sample_conditions_1
3D HCCH-TOCSY	sample_1	isotropic	sample_conditions_1
3D 1H-15N NOESY	sample_1	isotropic	sample_conditions_1
3D 1H-13C NOESY aliphatic	sample_1	isotropic	sample_conditions_1
3D 1H-13C NOESY aromatic	sample_1	isotropic	sample_conditions_1
3D 1H-13C NOESY	sample_1	isotropic	sample_conditions_1
3D CBCA(CO)NH	sample_4	isotropic	sample_conditions_1
3D HNCO	sample_4	isotropic	sample_conditions_1
3D HNCA	sample_4	isotropic	sample_conditions_1
3D HNCACB	sample_4	isotropic	sample_conditions_1
3D HN(CO)CA	sample_4	isotropic	sample_conditions_1
3D CBCA(CO)NH	sample_6	isotropic	sample_conditions_1
3D HNCO	sample_6	isotropic	sample_conditions_1
3D HNCA	sample_6	isotropic	sample_conditions_1
3D HNCACB	sample_6	isotropic	sample_conditions_1
3D HN(CO)CA	sample_6	isotropic	sample_conditions_1
2D 1H-13C HSQC aliphatic	sample_5	isotropic	sample_conditions_1
3D 1H-13C NOESY aliphatic	sample_5	isotropic	sample_conditions_1
3D CBCA(CO)NH	sample_3	isotropic	sample_conditions_1
3D HNCO	sample_3	isotropic	sample_conditions_1
3D HNCA	sample_3	isotropic	sample_conditions_1
3D HNCACB	sample_3	isotropic	sample_conditions_1
3D HN(CO)CA	sample_3	isotropic	sample_conditions_1
3D CBCA(CO)NH	sample_7	isotropic	sample_conditions_1
3D HNCO	sample_7	isotropic	sample_conditions_1
3D HNCA	sample_7	isotropic	sample_conditions_1
3D HNCACB	sample_7	isotropic	sample_conditions_1
3D HN(CO)CA	sample_7	isotropic	sample_conditions_1
3D 1H-13C NOESY aliphatic	sample_7	isotropic	sample_conditions_1
3D 1H-13C NOESY aromatic	sample_7	isotropic	sample_conditions_1
2D 1H-13C HSQC aliphatic	sample_2	isotropic	sample_conditions_1
2D 1H-13C HSQC aromatic	sample_2	isotropic	sample_conditions_1
3D 1H-13C NOESY aliphatic	sample_2	isotropic	sample_conditions_1
3D 1H-13C NOESY aromatic	sample_2	isotropic	sample_conditions_1
3D HCCH-TOCSY	sample_2	isotropic	sample_conditions_1
2D 1H-15N HSQC	sample_3	isotropic	sample_conditions_1
2D 1H-15N HSQC	sample_4	isotropic	sample_conditions_1
2D 1H-15N HSQC	sample_5	isotropic	sample_conditions_1
2D 1H-15N HSQC	sample_6	isotropic	sample_conditions_1
2D 1H-15N HSQC	sample_7	isotropic	sample_conditions_1
2D 1H-15N HSQC	sample_2	isotropic	sample_conditions_1
3D 1H-15N NOESY	sample_4	isotropic	sample_conditions_1
2D 1H-13C HSQC aliphatic	sample_6	isotropic	sample_conditions_1
2D 1H-13C HSQC aromatic	sample_6	isotropic	sample_conditions_1

BMRB	25513
PDB	2MGY 2N02
DBJ	BAA04749 BAE29056 BAE29628 BAE30386 BAE30511
GB	AAA20127 AAH02055 AAL87529 AAL87530 EDL04468
REF	NP_033905
SP	P50637

Biological Magnetic Resonance Data Bank

BMRB Entry 19608

Title: Solution structure of the mitochondrial translocator protein (TSPO) in complex with its high-affinity ligand PK11195 PubMed: 24653034

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