Structure of PDB 2mgy Chain A Binding Site BS01

Receptor Information
>2mgy Chain A (length=169) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MPESWVPAVGLTLVPSLGGFMGAYFVRGEGLRWYAGLQKPSWHPPRWTLA
PIWGTLYSAMGYGSYIVWKELGGFTEDAMVPLGLYTGQLALNWAWPPIFF
GARQMGWALADLLLVSGVATATTLAWHRVSPPAARLLYPYLAWLAFATVL
NYYVWRDNSGRRGGSRLAE
Ligand information
Ligand IDPKA
InChIInChI=1S/C21H21ClN2O/c1-4-14(2)24(3)21(25)19-13-15-9-5-6-10-16(15)20(23-19)17-11-7-8-12-18(17)22/h5-14H,4H2,1-3H3/t14-/m1/s1
InChIKeyRAVIZVQZGXBOQO-CQSZACIVSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Clc1ccccc1c3nc(cc2c3cccc2)C(=O)N(C(C)CC)C
CACTVS 3.385
OpenEye OEToolkits 1.7.6		CC[C@@H](C)N(C)C(=O)c1cc2ccccc2c(n1)c3ccccc3Cl
OpenEye OEToolkits 1.7.6CCC(C)N(C)C(=O)c1cc2ccccc2c(n1)c3ccccc3Cl
CACTVS 3.385CC[CH](C)N(C)C(=O)c1cc2ccccc2c(n1)c3ccccc3Cl
FormulaC21 H21 Cl N2 O
NameN-[(2R)-butan-2-yl]-1-(2-chlorophenyl)-N-methylisoquinoline-3-carboxamide
ChEMBLCHEMBL416715
DrugBank
ZINCZINC000003870481
PDB chain2mgy Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2mgy Structure of the mitochondrial translocator protein in complex with a diagnostic ligand.
ResolutionN/A
Binding residue
(original residue number in PDB)		A23 V26 L49 W95 A110 L114 W143 A147
Binding residue
(residue number reindexed from 1)		A23 V26 L49 W95 A110 L114 W143 A147
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005497 androgen binding
GO:0008503 benzodiazepine receptor activity
GO:0044325 transmembrane transporter binding
Biological Process
GO:0006694 steroid biosynthetic process
GO:0006811 monoatomic ion transport
GO:0006821 chloride transport
GO:0006869 lipid transport
GO:0008347 glial cell migration
GO:0009410 response to xenobiotic stimulus
GO:0010042 response to manganese ion
GO:0010266 response to vitamin B1
GO:0014012 peripheral nervous system axon regeneration
GO:0030325 adrenal gland development
GO:0031397 negative regulation of protein ubiquitination
GO:0032570 response to progesterone
GO:0032720 negative regulation of tumor necrosis factor production
GO:0033574 response to testosterone
GO:0042632 cholesterol homeostasis
GO:0043065 positive regulation of apoptotic process
GO:0045019 negative regulation of nitric oxide biosynthetic process
GO:0048265 response to pain
GO:0048266 behavioral response to pain
GO:0048678 response to axon injury
GO:0050810 regulation of steroid biosynthetic process
GO:0051901 positive regulation of mitochondrial depolarization
GO:0051928 positive regulation of calcium ion transport
GO:0060242 contact inhibition
GO:0060252 positive regulation of glial cell proliferation
GO:0060253 negative regulation of glial cell proliferation
GO:0062100 positive regulation of programmed necrotic cell death
GO:0071222 cellular response to lipopolysaccharide
GO:0071294 cellular response to zinc ion
GO:0071476 cellular hypotonic response
GO:0072655 establishment of protein localization to mitochondrion
GO:0072656 maintenance of protein location in mitochondrion
GO:1901525 negative regulation of mitophagy
GO:1903579 negative regulation of ATP metabolic process
GO:1905144 response to acetylcholine
GO:2000379 positive regulation of reactive oxygen species metabolic process
GO:2000853 negative regulation of corticosterone secretion
Cellular Component
GO:0005739 mitochondrion
GO:0005741 mitochondrial outer membrane
GO:0005829 cytosol
GO:0016020 membrane
GO:0031966 mitochondrial membrane
GO:0043231 intracellular membrane-bounded organelle

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2mgy, PDBe:2mgy, PDBj:2mgy
PDBsum2mgy
PubMed24653034
UniProtP50637|TSPO_MOUSE Translocator protein (Gene Name=Tspo)

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