Structure of PDB 2vcq Chain A Binding Site BS02

Receptor Information
>2vcq 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 IDD25
InChIInChI=1S/C12H9N3O/c1-2-4-9(5-3-1)11-8-12(16-15-11)10-6-7-13-14-10/h1-8H,(H,13,14)
InChIKeySRSSTOPJERVMRZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[nH]1ccc(n1)c2onc(c2)c3ccccc3
ACDLabs 10.04n1oc(cc1c2ccccc2)c3nncc3
OpenEye OEToolkits 1.5.0c1ccc(cc1)c2cc(on2)c3cc[nH]n3
FormulaC12 H9 N3 O
Name3-phenyl-5-(1H-pyrazol-3-yl)isoxazole
ChEMBLCHEMBL265720
DrugBankDB07613
ZINCZINC000016052596
PDB chain2vcq Chain A Residue 1201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2vcq Novel Prostaglandin D Synthase Inhibitors Generated by Fragment-Based Drug Design.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		R14 M99 W104
Binding residue
(residue number reindexed from 1)		R13 M98 W103
Annotation score1
Binding affinityMOAD: ic50=0.92uM
BindingDB: IC50=920nM
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:2vcq, PDBe:2vcq, PDBj:2vcq
PDBsum2vcq
PubMed18341273
UniProtO60760|HPGDS_HUMAN Hematopoietic prostaglandin D synthase (Gene Name=HPGDS)

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