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
MolProbity Validation Chart

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Nicholas Rego and David Koes
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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

Deposition date:

2013-11-11

Original release date:

2014-03-31

Authors:

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

Citation:

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).
PubMed: 24653034

Assembly members:

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:

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

Experimental source:

Experimental source: Production method: recombinant technology Host organism: Escherichia coli Vector: pET15PBR

Entity Sequences (FASTA):

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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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	TSPO	1
2	PKA	2

Entities:

Entity 1, TSPO 169 residues - 18798.848 Da.

1

MET

PRO

GLU

SER

TRP

VAL

PRO

ALA

VAL

GLY

2

LEU

THR

LEU

VAL

PRO

SER

LEU

GLY

PHE

3

MET

GLY

ALA

TYR

PHE

VAL

ARG

GLY

GLU

GLY

4

LEU

ARG

TRP

TYR

ALA

GLY

LEU

GLN

LYS

PRO

5

SER

TRP

HIS

PRO

ARG

TRP

THR

LEU

ALA

6

PRO

ILE

TRP

GLY

THR

LEU

TYR

SER

ALA

MET

7

GLY

TYR

GLY

SER

TYR

ILE

VAL

TRP

LYS

GLU

8

LEU

GLY

PHE

THR

GLU

ASP

ALA

MET

VAL

9

PRO

LEU

GLY

LEU

TYR

THR

GLY

GLN

LEU

ALA

10

LEU

ASN

TRP

ALA

TRP

PRO

ILE

PHE

11

GLY

ALA

ARG

GLN

MET

GLY

TRP

ALA

LEU

ALA

12

ASP

LEU

VAL

SER

GLY

VAL

ALA

THR

13

ALA

THR

LEU

ALA

TRP

HIS

ARG

VAL

SER

14

PRO

ALA

ARG

LEU

TYR

PRO

TYR

15

LEU

ALA

TRP

LEU

ALA

PHE

ALA

THR

VAL

LEU

16

ASN

TYR

VAL

TRP

ARG

ASP

ASN

SER

GLY

17

ARG

GLY

SER

ARG

LEU

ALA

GLU

Entity 2, PKA - C21 H21 Cl N2 O - 352.857 Da.

1

PKA

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
AlphaFold	P50637

BMRB Entry 19608

Additional metadata:

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Entities:

Samples:

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Software:

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