Structure of PDB 2vcx Chain B Binding Site BS02

Receptor Information
>2vcx Chain B (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 B 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
Binding residue
(residue number reindexed from 1)		M10 G12 R13 M98 W103 Y151
Annotation score1
Binding affinityMOAD: ic50=0.021uM
PDBbind-CN: -logKd/Ki=7.68,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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