Structure of PDB 8gsq Chain H Binding Site BS02

Receptor Information
>8gsq Chain H (length=153) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ATKAVCVLKGDGPVQGIINFEQKESNGPVKVWGSIKGLTEGLHGFHVHEF
GDNTAGCTSAGPHFNPLSRKHGGPKDEERHVGDLGNVTADKDGVADVSIE
DSVISLSGDHCIIGRTLVVHEKADDLGKGGNEESTKTGNAGSRLACGVIG
IAA
Ligand information
Ligand IDK4I
InChIInChI=1S/C23H27FN4O3/c1-14-17(23(30)28-9-2-3-19(29)22(28)25-14)8-12-27-10-6-15(7-11-27)21-18-5-4-16(24)13-20(18)31-26-21/h4-5,13,15,19,29H,2-3,6-12H2,1H3/t19-/m1/s1
InChIKeyPMXMIIMHBWHSKN-LJQANCHMSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC1=C(CCN2CCC(CC2)c3noc4cc(F)ccc34)C(=O)N5CCC[CH](O)C5=N1
OpenEye OEToolkits 2.0.7CC1=C(C(=O)N2CCC[C@H](C2=N1)O)CCN3CCC(CC3)c4c5ccc(cc5on4)F
CACTVS 3.385CC1=C(CCN2CCC(CC2)c3noc4cc(F)ccc34)C(=O)N5CCC[C@@H](O)C5=N1
OpenEye OEToolkits 2.0.7CC1=C(C(=O)N2CCCC(C2=N1)O)CCN3CCC(CC3)c4c5ccc(cc5on4)F
FormulaC23 H27 F N4 O3
Name(9~{R})-3-[2-[4-(6-fluoranyl-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-9-oxidanyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
ChEMBLCHEMBL2361980
DrugBank
ZINCZINC000001481956
PDB chain8gsq Chain H Residue 202 [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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PDB8gsq Structure-based discovery of an antipsychotic drug, paliperidone, as a modulator of human superoxide dismutase 1: a potential therapeutic target in amyotrophic lateral sclerosis.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		K30 W32 D96
Binding residue
(residue number reindexed from 1)		K30 W32 D96
Annotation score1
Enzymatic activity
Enzyme Commision number 1.15.1.1: superoxide dismutase.
Gene Ontology
Molecular Function
GO:0004784 superoxide dismutase activity
GO:0005507 copper ion binding
GO:0005515 protein binding
GO:0008270 zinc ion binding
GO:0016209 antioxidant activity
GO:0016491 oxidoreductase activity
GO:0030346 protein phosphatase 2B binding
GO:0031267 small GTPase binding
GO:0042802 identical protein binding
GO:0042803 protein homodimerization activity
GO:0046872 metal ion binding
GO:0051087 protein-folding chaperone binding
Biological Process
GO:0000302 response to reactive oxygen species
GO:0000303 response to superoxide
GO:0001541 ovarian follicle development
GO:0001819 positive regulation of cytokine production
GO:0001890 placenta development
GO:0001895 retina homeostasis
GO:0002262 myeloid cell homeostasis
GO:0006749 glutathione metabolic process
GO:0006801 superoxide metabolic process
GO:0006879 intracellular iron ion homeostasis
GO:0006915 apoptotic process
GO:0006979 response to oxidative stress
GO:0007283 spermatogenesis
GO:0007566 embryo implantation
GO:0007605 sensory perception of sound
GO:0007626 locomotory behavior
GO:0008089 anterograde axonal transport
GO:0008090 retrograde axonal transport
GO:0008217 regulation of blood pressure
GO:0008340 determination of adult lifespan
GO:0009408 response to heat
GO:0009410 response to xenobiotic stimulus
GO:0010467 gene expression
GO:0019226 transmission of nerve impulse
GO:0019228 neuronal action potential
GO:0019430 removal of superoxide radicals
GO:0032287 peripheral nervous system myelin maintenance
GO:0032930 positive regulation of superoxide anion generation
GO:0033081 regulation of T cell differentiation in thymus
GO:0035234 ectopic germ cell programmed cell death
GO:0040014 regulation of multicellular organism growth
GO:0042542 response to hydrogen peroxide
GO:0042554 superoxide anion generation
GO:0043065 positive regulation of apoptotic process
GO:0043066 negative regulation of apoptotic process
GO:0043087 regulation of GTPase activity
GO:0043410 positive regulation of MAPK cascade
GO:0043524 negative regulation of neuron apoptotic process
GO:0045471 response to ethanol
GO:0046620 regulation of organ growth
GO:0046716 muscle cell cellular homeostasis
GO:0048538 thymus development
GO:0048678 response to axon injury
GO:0050665 hydrogen peroxide biosynthetic process
GO:0050728 negative regulation of inflammatory response
GO:0050766 positive regulation of phagocytosis
GO:0051093 negative regulation of developmental process
GO:0051881 regulation of mitochondrial membrane potential
GO:0060047 heart contraction
GO:0060052 neurofilament cytoskeleton organization
GO:0060087 relaxation of vascular associated smooth muscle
GO:0060088 auditory receptor cell stereocilium organization
GO:0072593 reactive oxygen species metabolic process
GO:0099610 action potential initiation
GO:1902177 positive regulation of oxidative stress-induced intrinsic apoptotic signaling pathway
GO:2000242 negative regulation of reproductive process
Cellular Component
GO:0005576 extracellular region
GO:0005615 extracellular space
GO:0005634 nucleus
GO:0005654 nucleoplasm
GO:0005737 cytoplasm
GO:0005739 mitochondrion
GO:0005758 mitochondrial intermembrane space
GO:0005759 mitochondrial matrix
GO:0005777 peroxisome
GO:0005829 cytosol
GO:0005886 plasma membrane
GO:0031410 cytoplasmic vesicle
GO:0032839 dendrite cytoplasm
GO:0032991 protein-containing complex
GO:0043025 neuronal cell body
GO:0070062 extracellular exosome
GO:1904115 axon cytoplasm

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8gsq, PDBe:8gsq, PDBj:8gsq
PDBsum8gsq
PubMed37204819
UniProtP00441|SODC_HUMAN Superoxide dismutase [Cu-Zn] (Gene Name=SOD1)

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