Structure of PDB 4ee0 Chain A Binding Site BS01

Receptor Information
>4ee0 Chain A (length=194) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PNYKLTYFNMRGRAEIIRYIFAYLDIQYEDHRIEPEIKSTLPFGKIPILE
VDGLTLHQSLAIARYLTKNTDLAGNTEMEQCHVDAIVDTLDDFMSCFPWA
EKKQDVKEQMFNELLTYNAPHLMQDLDTYLGGREWLIGNSVTWADFYWEI
CSTTLLVFKPDLLDNHPRLVTLRKKVQAIPAVANWIKRRPQTKL
Ligand information
Ligand ID0O4
InChIInChI=1S/C22H23N3O2/c26-22(24-11-12-25-13-15-27-16-14-25)19-7-5-18(6-8-19)21-20-4-2-1-3-17(20)9-10-23-21/h1-10H,11-16H2,(H,24,26)
InChIKeyJZHDIGBWZULPFR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc2c(c1)ccnc2c3ccc(cc3)C(=O)NCCN4CCOCC4
ACDLabs 12.01O=C(NCCN1CCOCC1)c4ccc(c3nccc2c3cccc2)cc4
CACTVS 3.370O=C(NCCN1CCOCC1)c2ccc(cc2)c3nccc4ccccc34
FormulaC22 H23 N3 O2
Name4-(isoquinolin-1-yl)-N-[2-(morpholin-4-yl)ethyl]benzamide
ChEMBLCHEMBL2035651
DrugBank
ZINCZINC000084724774
PDB chain4ee0 Chain A Residue 202 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4ee0 Investigation of the binding pocket of human hematopoietic prostaglandin (PG) D2 synthase (hH-PGDS): a tale of two waters.
Resolution1.75 Å
Binding residue
(original residue number in PDB)		F9 M11 G13 R14 D96 M99 W104
Binding residue
(residue number reindexed from 1)		F8 M10 G12 R13 D91 M94 W99
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.63,IC50=2.34nM
BindingDB: IC50=2.34nM
Enzymatic activity
Catalytic site (original residue number in PDB) Y8 R14 R19 W104
Catalytic site (residue number reindexed from 1) Y7 R13 R18 W99
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:4ee0, PDBe:4ee0, PDBj:4ee0
PDBsum4ee0
PubMed22546671
UniProtO60760|HPGDS_HUMAN Hematopoietic prostaglandin D synthase (Gene Name=HPGDS)

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