Structure of PDB 6afa Chain A Binding Site BS01

Receptor Information
>6afa Chain A (length=187) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ASKRALVILAKGAEEMETVIPVDVMRRAGIKVTVAGLAGKDPVQCSRDVV
ICPDASLEDAKKEGPYDVVVLPGGNLGAQNLSESAAVKEILKEQENRKGL
IAAICAGPTALLAHEIGFGSKVTTHPLAKDKMMNGGHYTYSENRVEKDGL
ILTSRGPGTSFEFALAIVEALNGKEVAAQVKAPLVLK
Ligand information
Ligand IDISN
InChIInChI=1S/C8H5NO2/c10-7-5-3-1-2-4-6(5)9-8(7)11/h1-4H,(H,9,10,11)
InChIKeyJXDYKVIHCLTXOP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341O=C1Nc2ccccc2C1=O
ACDLabs 10.04O=C2c1ccccc1NC2=O
OpenEye OEToolkits 1.5.0c1ccc2c(c1)C(=O)C(=O)N2
FormulaC8 H5 N O2
NameISATIN
ChEMBLCHEMBL326294
DrugBankDB02095
ZINCZINC000002047514
PDB chain6afa Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6afa Discovery and Optimization of Inhibitors of the Parkinson's Disease Associated Protein DJ-1.
Resolution1.65 Å
Binding residue
(original residue number in PDB)		E15 E18 G75 C106 A107 H126
Binding residue
(residue number reindexed from 1)		E14 E17 G74 C105 A106 H125
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.49,Kd=3.2uM
Enzymatic activity
Enzyme Commision number 3.1.2.-
3.5.1.-
3.5.1.124: protein deglycase.
Gene Ontology
Molecular Function
GO:0001046 core promoter sequence-specific DNA binding
GO:0003690 double-stranded DNA binding
GO:0003697 single-stranded DNA binding
GO:0003713 transcription coactivator activity
GO:0003723 RNA binding
GO:0003729 mRNA binding
GO:0005102 signaling receptor binding
GO:0005507 copper ion binding
GO:0005515 protein binding
GO:0008047 enzyme activator activity
GO:0008233 peptidase activity
GO:0016532 superoxide dismutase copper chaperone activity
GO:0016684 oxidoreductase activity, acting on peroxide as acceptor
GO:0019826 oxygen sensor activity
GO:0019899 enzyme binding
GO:0019900 kinase binding
GO:0019955 cytokine binding
GO:0030414 peptidase inhibitor activity
GO:0030546 signaling receptor activator activity
GO:0036470 tyrosine 3-monooxygenase activator activity
GO:0036478 L-dopa decarboxylase activator activity
GO:0036524 protein deglycase activity
GO:0042802 identical protein binding
GO:0042803 protein homodimerization activity
GO:0044388 small protein activating enzyme binding
GO:0044390 ubiquitin-like protein conjugating enzyme binding
GO:0045296 cadherin binding
GO:0045340 mercury ion binding
GO:0050681 nuclear androgen receptor binding
GO:0051920 peroxiredoxin activity
GO:0055105 ubiquitin-protein transferase inhibitor activity
GO:0097110 scaffold protein binding
GO:0140297 DNA-binding transcription factor binding
GO:1903135 cupric ion binding
GO:1903136 cuprous ion binding
GO:1990381 ubiquitin-specific protease binding
GO:1990422 glyoxalase (glycolic acid-forming) activity
Biological Process
GO:0001933 negative regulation of protein phosphorylation
GO:0001963 synaptic transmission, dopaminergic
GO:0002866 positive regulation of acute inflammatory response to antigenic stimulus
GO:0006281 DNA repair
GO:0006508 proteolysis
GO:0006914 autophagy
GO:0006954 inflammatory response
GO:0006979 response to oxidative stress
GO:0007005 mitochondrion organization
GO:0007265 Ras protein signal transduction
GO:0007338 single fertilization
GO:0008344 adult locomotory behavior
GO:0009438 methylglyoxal metabolic process
GO:0010273 detoxification of copper ion
GO:0010628 positive regulation of gene expression
GO:0010629 negative regulation of gene expression
GO:0019249 lactate biosynthetic process
GO:0019430 removal of superoxide radicals
GO:0030073 insulin secretion
GO:0030091 protein repair
GO:0030521 androgen receptor signaling pathway
GO:0031334 positive regulation of protein-containing complex assembly
GO:0031397 negative regulation of protein ubiquitination
GO:0032435 negative regulation of proteasomal ubiquitin-dependent protein catabolic process
GO:0032679 regulation of TRAIL production
GO:0032757 positive regulation of interleukin-8 production
GO:0033138 positive regulation of peptidyl-serine phosphorylation
GO:0033234 negative regulation of protein sumoylation
GO:0033864 positive regulation of NAD(P)H oxidase activity
GO:0034599 cellular response to oxidative stress
GO:0034614 cellular response to reactive oxygen species
GO:0036471 cellular response to glyoxal
GO:0042177 negative regulation of protein catabolic process
GO:0042542 response to hydrogen peroxide
GO:0042593 glucose homeostasis
GO:0042743 hydrogen peroxide metabolic process
GO:0043523 regulation of neuron apoptotic process
GO:0043524 negative regulation of neuron apoptotic process
GO:0045944 positive regulation of transcription by RNA polymerase II
GO:0046295 glycolate biosynthetic process
GO:0046826 negative regulation of protein export from nucleus
GO:0050727 regulation of inflammatory response
GO:0050787 detoxification of mercury ion
GO:0050821 protein stabilization
GO:0051583 dopamine uptake involved in synaptic transmission
GO:0051881 regulation of mitochondrial membrane potential
GO:0051897 positive regulation of phosphatidylinositol 3-kinase/protein kinase B signal transduction
GO:0051899 membrane depolarization
GO:0060081 membrane hyperpolarization
GO:0060765 regulation of androgen receptor signaling pathway
GO:0061691 detoxification of hydrogen peroxide
GO:0061727 methylglyoxal catabolic process to lactate
GO:0070301 cellular response to hydrogen peroxide
GO:0070994 detection of oxidative stress
GO:0106044 guanine deglycation
GO:0106045 guanine deglycation, methylglyoxal removal
GO:0106046 guanine deglycation, glyoxal removal
GO:0110095 cellular detoxification of aldehyde
GO:0140041 cellular detoxification of methylglyoxal
GO:1900182 positive regulation of protein localization to nucleus
GO:1900242 regulation of synaptic vesicle endocytosis
GO:1901984 negative regulation of protein acetylation
GO:1902176 negative regulation of oxidative stress-induced intrinsic apoptotic signaling pathway
GO:1902177 positive regulation of oxidative stress-induced intrinsic apoptotic signaling pathway
GO:1902236 negative regulation of endoplasmic reticulum stress-induced intrinsic apoptotic signaling pathway
GO:1902903 regulation of supramolecular fiber organization
GO:1902958 positive regulation of mitochondrial electron transport, NADH to ubiquinone
GO:1903073 negative regulation of death-inducing signaling complex assembly
GO:1903094 negative regulation of protein K48-linked deubiquitination
GO:1903122 negative regulation of TRAIL-activated apoptotic signaling pathway
GO:1903181 positive regulation of dopamine biosynthetic process
GO:1903189 glyoxal metabolic process
GO:1903190 glyoxal catabolic process
GO:1903197 positive regulation of L-dopa biosynthetic process
GO:1903376 regulation of oxidative stress-induced neuron intrinsic apoptotic signaling pathway
GO:1903377 negative regulation of oxidative stress-induced neuron intrinsic apoptotic signaling pathway
GO:1903384 negative regulation of hydrogen peroxide-induced neuron intrinsic apoptotic signaling pathway
GO:1903427 negative regulation of reactive oxygen species biosynthetic process
GO:1903428 positive regulation of reactive oxygen species biosynthetic process
GO:1903599 positive regulation of autophagy of mitochondrion
GO:1903751 negative regulation of intrinsic apoptotic signaling pathway in response to hydrogen peroxide
GO:1905259 negative regulation of nitrosative stress-induced intrinsic apoptotic signaling pathway
GO:2000277 positive regulation of oxidative phosphorylation uncoupler activity
GO:2000379 positive regulation of reactive oxygen species metabolic process
GO:2001237 negative regulation of extrinsic apoptotic signaling pathway
Cellular Component
GO:0000785 chromatin
GO:0005634 nucleus
GO:0005654 nucleoplasm
GO:0005737 cytoplasm
GO:0005739 mitochondrion
GO:0005758 mitochondrial intermembrane space
GO:0005759 mitochondrial matrix
GO:0005783 endoplasmic reticulum
GO:0005829 cytosol
GO:0005886 plasma membrane
GO:0005912 adherens junction
GO:0008021 synaptic vesicle
GO:0016605 PML body
GO:0030424 axon
GO:0043005 neuron projection
GO:0044297 cell body
GO:0045121 membrane raft
GO:0048471 perinuclear region of cytoplasm
GO:0070062 extracellular exosome

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6afa, PDBe:6afa, PDBj:6afa
PDBsum6afa
PubMed30063823
UniProtQ99497|PARK7_HUMAN Parkinson disease protein 7 (Gene Name=PARK7)

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