Structure of PDB 3kxo Chain A Binding Site BS02

Receptor Information
>3kxo 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 IDKXO
InChIInChI=1S/C19H19F4N3O/c20-15-3-1-2-13(10-15)17-5-4-14(11-24-17)18(27)25-16-6-8-26(9-7-16)12-19(21,22)23/h1-5,10-11,16H,6-9,12H2,(H,25,27)
InChIKeyLPUCBGGXXIUBAZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1cc(cc(c1)F)c2ccc(cn2)C(=O)NC3CCN(CC3)CC(F)(F)F
CACTVS 3.352Fc1cccc(c1)c2ccc(cn2)C(=O)NC3CCN(CC3)CC(F)(F)F
FormulaC19 H19 F4 N3 O
Name6-(3-fluorophenyl)-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyridine-3-carboxamide
ChEMBLCHEMBL1233897
DrugBank
ZINCZINC000058649826
PDB chain3kxo 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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PDB3kxo Discovery of an oral potent selective inhibitor of hematopoietic prostaglandin D synthase
Resolution2.1 Å
Binding residue
(original residue number in PDB)		F9 M11 R14 Q36 W39 M99 W104 Y152
Binding residue
(residue number reindexed from 1)		F8 M10 R13 Q35 W38 M98 W103 Y151
Annotation score1
Binding affinityBindingDB: IC50=200nM,Kd=20nM,EC50=35nM
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:3kxo, PDBe:3kxo, PDBj:3kxo
PDBsum3kxo
PubMed
UniProtO60760|HPGDS_HUMAN Hematopoietic prostaglandin D synthase (Gene Name=HPGDS)

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