Structure of PDB 2vcx Chain D Binding Site BS02

Receptor Information
>2vcx Chain D (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 IDD26
InChIInChI=1S/C12H9N3S/c1-2-4-9(5-3-1)12-13-8-11(16-12)10-6-7-14-15-10/h1-8H,(H,14,15)
InChIKeyNRAHRUHGPGBWSI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[nH]1ccc(n1)c2sc(nc2)c3ccccc3
OpenEye OEToolkits 1.5.0c1ccc(cc1)c2ncc(s2)c3cc[nH]n3
ACDLabs 10.04n1cc(sc1c2ccccc2)c3nncc3
FormulaC12 H9 N3 S
NamePHENYL-5-(1H-PYRAZOL-3-YL)-1,3-THIAZOLE
ChEMBLCHEMBL261777
DrugBankDB07614
ZINCZINC000003883784
PDB chain2vcx Chain D Residue 1201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2vcx Novel Prostaglandin D Synthase Inhibitors Generated by Fragment-Based Drug Design.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		M11 G13 R14 M99 W104 Y152 C156
Binding residue
(residue number reindexed from 1)		M10 G12 R13 M98 W103 Y151 C155
Annotation score1
Binding affinityMOAD: ic50=0.021uM
BindingDB: Kd=51nM,IC50=21nM,EC50=110nM
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:2vcx, PDBe:2vcx, PDBj:2vcx
PDBsum2vcx
PubMed18341273
UniProtO60760|HPGDS_HUMAN Hematopoietic prostaglandin D synthase (Gene Name=HPGDS)

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