Structure of PDB 5ais Chain A Binding Site BS01

Receptor Information
>5ais Chain A (length=198) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PNYKLTYFNMRGRAEIIRYIFAYLDIQYEDHRIEQADWPEIKSTLPFGKI
PILEVDGLTLHQSLAIARYLTKNTDLAGNTEMEQCHVDAIVDTLDDFMSC
FPWAEKKQDVKEQMFNELLTYNAPHLMQDLDTYLGGREWLIGNSVTWADF
YWEICSTTLLVFKPDLLDNHPRLVTLRKKVQAIPAVANWIKRRPQTKL
Ligand information
Ligand IDCWC
InChIInChI=1S/C19H22N4O/c1-23(2)10-4-7-19(24)22-15-11-14(12-20-13-15)16-5-3-6-18-17(16)8-9-21-18/h3,5-6,8-9,11-13,21H,4,7,10H2,1-2H3,(H,22,24)
InChIKeyQVBOWRMZONBBIK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(Nc3cc(c1cccc2c1ccn2)cnc3)CCCN(C)C
OpenEye OEToolkits 1.7.6CN(C)CCCC(=O)Nc1cc(cnc1)c2cccc3c2cc[nH]3
CACTVS 3.385CN(C)CCCC(=O)Nc1cncc(c1)c2cccc3[nH]ccc23
FormulaC19 H22 N4 O
Name4-(dimethylamino)-N-[5-(1H-indol-4-yl)pyridin-3-yl]butanamide
ChEMBLCHEMBL3425950
DrugBank
ZINCZINC000230520996
PDB chain5ais Chain A Residue 1200 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5ais Identification of Indole Inhibitors of Human Hematopoietic Prostaglandin D2 Synthase (Hh-Pgds).
Resolution1.85 Å
Binding residue
(original residue number in PDB)		M11 G13 R14 M99 W104 Y152
Binding residue
(residue number reindexed from 1)		M10 G12 R13 M98 W103 Y151
Annotation score1
Binding affinityMOAD: Kd=0.57uM
PDBbind-CN: -logKd/Ki=6.24,Kd=0.57uM
BindingDB: Kd=570nM,IC50=820nM
Enzymatic activity
Catalytic site (original residue number in PDB) Y8 R14 R19 W104
Catalytic site (residue number reindexed from 1) Y7 R13 R18 W103
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:0005515 protein binding
GO:0016740 transferase activity
GO:0016853 isomerase activity
GO:0042803 protein homodimerization activity
GO:0046872 metal ion binding
Biological Process
GO:0001516 prostaglandin biosynthetic process
GO:0006693 prostaglandin metabolic process
GO:0007165 signal transduction
GO:0007626 locomotory behavior
GO:0009624 response to nematode
GO:0010269 response to selenium ion
GO:2000255 negative regulation of male germ cell proliferation
Cellular Component
GO:0005654 nucleoplasm
GO:0005737 cytoplasm
GO:0005829 cytosol
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:5ais, PDBe:5ais, PDBj:5ais
PDBsum5ais
PubMed25978964
UniProtO60760|HPGDS_HUMAN Hematopoietic prostaglandin D synthase (Gene Name=HPGDS)

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