Structure of PDB 4ee0 Chain A Binding Site BS02

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 IDGSF
InChIInChI=1S/C10H17N3O8S/c11-5(10(18)19)1-2-7(14)13-6(4-22(20)21)9(17)12-3-8(15)16/h5-6H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)(H,20,21)/t5-,6-/m0/s1
InChIKeyDMAPAHUEYHXRFI-WDSKDSINSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.5C(CC(=O)N[C@@H](C[S@@](=O)O)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
OpenEye OEToolkits 1.7.5C(CC(=O)NC(CS(=O)O)C(=O)NCC(=O)O)C(C(=O)O)N
CACTVS 3.385N[C@@H](CCC(=O)N[C@@H](C[S](O)=O)C(=O)NCC(O)=O)C(O)=O
ACDLabs 10.04O=C(NC(C(=O)NCC(=O)O)CS(=O)O)CCC(C(=O)O)N
CACTVS 3.385N[CH](CCC(=O)N[CH](C[S](O)=O)C(=O)NCC(O)=O)C(O)=O
FormulaC10 H17 N3 O8 S
NameL-GAMMA-GLUTAMYL-3-SULFINO-L-ALANYLGLYCINE;
GLUTATHIONE SULFINATE
ChEMBL
DrugBankDB04700
ZINCZINC000012504471
PDB chain4ee0 Chain A Residue 203 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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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)		Y8 R14 K50 I51 Q63 S64
Binding residue
(residue number reindexed from 1)		Y7 R13 K45 I46 Q58 S59
Annotation score2
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

View graph for
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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