Structure of PDB 2vcw Chain B Binding Site BS02

Receptor Information
>2vcw 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 IDZZA
InChIInChI=1S/C10H8N2O2/c13-10(14)8-6-11-12(7-8)9-4-2-1-3-5-9/h1-7H,(H,13,14)
InChIKeyZROILLPDIUNLSE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341OC(=O)c1cnn(c1)c2ccccc2
OpenEye OEToolkits 1.5.0c1ccc(cc1)n2cc(cn2)C(=O)O
ACDLabs 10.04O=C(O)c1cn(nc1)c2ccccc2
FormulaC10 H8 N2 O2
Name1-PHENYL-1H-PYRAZOLE-4-CARBOXYLIC ACID
ChEMBLCHEMBL406105
DrugBankDB08790
ZINCZINC000004218283
PDB chain2vcw 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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PDB2vcw Novel Prostaglandin D Synthase Inhibitors Generated by Fragment-Based Drug Design.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		G13 R14 M99 W104
Binding residue
(residue number reindexed from 1)		G12 R13 M98 W103
Annotation score1
Binding affinityMOAD: ic50=890uM
PDBbind-CN: -logKd/Ki=3.05,IC50=890uM
BindingDB: Kd=140000nM,IC50=890000nM
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:2vcw, PDBe:2vcw, PDBj:2vcw
PDBsum2vcw
PubMed18341273
UniProtO60760|HPGDS_HUMAN Hematopoietic prostaglandin D synthase (Gene Name=HPGDS)

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