Structure of PDB 6n69 Chain A Binding Site BS02

Receptor Information
>6n69 Chain A (length=198) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PNYKLLYFNMRGRAEIIRYIFAYLDIKYEDHRIEQADWPKIKPTLPFGKI
PVLEVEGLTLHQSLAIARYLTKNTDLAGKTELEQCQVDAVVDTLDDFMSL
FPWAEENQDLKERTFNDLLTRQAPHLLKDLDTYLGDKEWFIGNYVTWADF
YWDICSTTLLVLKPDLLGIYPRLVSLRNKVQAIPAISAWILKRPQTKL
Ligand information
Ligand IDKDV
InChIInChI=1S/C10H6N2/c11-6-8-5-9-3-1-2-4-10(9)12-7-8/h1-5,7H
InChIKeyQZZYYBQGTSGDPP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01C(c2cnc1ccccc1c2)#N
CACTVS 3.385N#Cc1cnc2ccccc2c1
OpenEye OEToolkits 2.0.6c1ccc2c(c1)cc(cn2)C#N
FormulaC10 H6 N2
Namequinoline-3-carbonitrile
ChEMBLCHEMBL4524183
DrugBank
ZINCZINC000000388450
PDB chain6n69 Chain A Residue 202 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6n69 The discovery of quinoline-3-carboxamides as hematopoietic prostaglandin D synthase (H-PGDS) inhibitors.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		G13 R14 M99 W104
Binding residue
(residue number reindexed from 1)		G12 R13 M98 W103
Annotation score1
Binding affinityMOAD: ic50=220000nM
PDBbind-CN: -logKd/Ki=4.30,IC50>50000nM
Enzymatic activity
Enzyme Commision number 2.5.1.18: glutathione transferase.
5.3.99.2: prostaglandin-D synthase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0004364 glutathione transferase activity
GO:0004667 prostaglandin-D synthase activity
GO:0005509 calcium ion binding
GO:0016740 transferase activity
GO:0016853 isomerase activity
GO:0042803 protein homodimerization activity
Biological Process
GO:0001516 prostaglandin biosynthetic process
GO:0006693 prostaglandin metabolic process
GO:0009624 response to nematode
GO:0010269 response to selenium ion
GO:2000255 negative regulation of male germ cell proliferation
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6n69, PDBe:6n69, PDBj:6n69
PDBsum6n69
PubMed30858025
UniProtO35543|HPGDS_RAT Hematopoietic prostaglandin D synthase (Gene Name=Hpgds)

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