Structure of PDB 5owc Chain B Binding Site BS02

Receptor Information
>5owc Chain B (length=122) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GILELAGTVGCVGPRTPIAYMKYGCFCGLGGHGQPRDAIDWCCHGHDCCY
TRAEEAGCSPKTERYSWQCVNQSVLCGPAENKCQELLCKCDQEIANCLAQ
TEYNLKYLFYPQFLCEPDSPKC
Ligand information
Ligand IDAYZ
InChIInChI=1S/C19H15F3N2O4/c20-19(21,22)28-14-6-5-12-9-16(18(23)27)24(15(12)10-14)13-3-1-2-11(8-13)4-7-17(25)26/h1-3,5-6,8-10H,4,7H2,(H2,23,27)(H,25,26)
InChIKeyYOCROJNDVYFOIL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(cc(c1)n2c3cc(ccc3cc2C(=O)N)OC(F)(F)F)CCC(=O)O
CACTVS 3.385NC(=O)c1cc2ccc(OC(F)(F)F)cc2n1c3cccc(CCC(O)=O)c3
FormulaC19 H15 F3 N2 O4
Name3-[3-[2-aminocarbonyl-6-(trifluoromethyloxy)indol-1-yl]phenyl]propanoic acid
ChEMBLCHEMBL4171084
DrugBank
ZINC
PDB chain5owc Chain B 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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PDB5owc Discovery of a Series of Indole-2 Carboxamides as Selective Secreted Phospholipase A2Type X (sPLA2-X) Inhibitors.
Resolution1.75 Å
Binding residue
(original residue number in PDB)		L5 P17 G28 L29 G30 C43 H46 D47
Binding residue
(residue number reindexed from 1)		L5 P17 G28 L29 G30 C43 H46 D47
Annotation score1
Binding affinityMOAD: ic50=0.026uM
BindingDB: IC50=26nM
Enzymatic activity
Catalytic site (original residue number in PDB) F26 G28 G30 H46 D47 Y50 Y65 D91
Catalytic site (residue number reindexed from 1) F26 G28 G30 H46 D47 Y50 Y65 D91
Enzyme Commision number 3.1.1.4: phospholipase A2.
Gene Ontology
Molecular Function
GO:0003847 1-alkyl-2-acetylglycerophosphocholine esterase activity
GO:0004620 phospholipase activity
GO:0004623 phospholipase A2 activity
GO:0005509 calcium ion binding
GO:0005515 protein binding
GO:0005543 phospholipid binding
GO:0016787 hydrolase activity
GO:0046872 metal ion binding
GO:0047498 calcium-dependent phospholipase A2 activity
Biological Process
GO:0001516 prostaglandin biosynthetic process
GO:0002532 production of molecular mediator involved in inflammatory response
GO:0006629 lipid metabolic process
GO:0006644 phospholipid metabolic process
GO:0006658 phosphatidylserine metabolic process
GO:0007411 axon guidance
GO:0009566 fertilization
GO:0010744 positive regulation of macrophage derived foam cell differentiation
GO:0010884 positive regulation of lipid storage
GO:0016042 lipid catabolic process
GO:0019369 arachidonate metabolic process
GO:0031069 hair follicle morphogenesis
GO:0032308 positive regulation of prostaglandin secretion
GO:0034374 low-density lipoprotein particle remodeling
GO:0034638 phosphatidylcholine catabolic process
GO:0036335 intestinal stem cell homeostasis
GO:0042116 macrophage activation
GO:0042632 cholesterol homeostasis
GO:0043030 regulation of macrophage activation
GO:0043249 erythrocyte maturation
GO:0043433 negative regulation of DNA-binding transcription factor activity
GO:0046337 phosphatidylethanolamine metabolic process
GO:0046470 phosphatidylcholine metabolic process
GO:0046471 phosphatidylglycerol metabolic process
GO:0046473 phosphatidic acid metabolic process
GO:0050482 arachidonate secretion
GO:0050728 negative regulation of inflammatory response
GO:0051247 positive regulation of protein metabolic process
GO:0051607 defense response to virus
GO:0051977 lysophospholipid transport
GO:0062234 platelet activating factor catabolic process
GO:0090238 positive regulation of arachidonate secretion
GO:0090370 negative regulation of cholesterol efflux
GO:1900016 negative regulation of cytokine production involved in inflammatory response
GO:1990830 cellular response to leukemia inhibitory factor
GO:2000344 positive regulation of acrosome reaction
Cellular Component
GO:0001669 acrosomal vesicle
GO:0005576 extracellular region
GO:0005615 extracellular space
GO:0005764 lysosome
GO:0031410 cytoplasmic vesicle

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5owc, PDBe:5owc, PDBj:5owc
PDBsum5owc
PubMed30034585
UniProtO15496|PA2GX_HUMAN Group 10 secretory phospholipase A2 (Gene Name=PLA2G10)

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