Structure of PDB 4ee0 Chain B Binding Site BS02
Receptor Information
>4ee0 Chain B (length=195) Species:
9606
(Homo sapiens) [
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HPNYKLTYFNMRGRAEIIRYIFAYLDIQYEDHRIADWPEIKSTLPFGKIP
ILEVDGLTLHQSLAIARYLTKNTDLAGNTEMEQCHVDAIVDTLDDFMSCF
PWAEQDVKEQMFNELLTYNAPHLMQDLDTYLGGREWLIGNSVTWADFYWE
ICSTTLLVFKPDLLDNHPRLVTLRKKVQAIPAVANWIKRRPQTKL
Ligand information
Ligand ID
GSF
InChI
InChI=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
InChIKey
DMAPAHUEYHXRFI-WDSKDSINSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 1.7.5
C(CC(=O)N[C@@H](C[S@@](=O)O)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
OpenEye OEToolkits 1.7.5
C(CC(=O)NC(CS(=O)O)C(=O)NCC(=O)O)C(C(=O)O)N
CACTVS 3.385
N[C@@H](CCC(=O)N[C@@H](C[S](O)=O)C(=O)NCC(O)=O)C(O)=O
ACDLabs 10.04
O=C(NC(C(=O)NCC(=O)O)CS(=O)O)CCC(C(=O)O)N
CACTVS 3.385
N[CH](CCC(=O)N[CH](C[S](O)=O)C(=O)NCC(O)=O)C(O)=O
Formula
C10 H17 N3 O8 S
Name
L-GAMMA-GLUTAMYL-3-SULFINO-L-ALANYLGLYCINE;
GLUTATHIONE SULFINATE
ChEMBL
DrugBank
DB04700
ZINC
ZINC000012504471
PDB chain
4ee0 Chain B Residue 202 [
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Receptor-Ligand Complex Structure
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PDB
4ee0
Investigation of the binding pocket of human hematopoietic prostaglandin (PG) D2 synthase (hH-PGDS): a tale of two waters.
Resolution
1.75 Å
Binding residue
(original residue number in PDB)
Y8 F9 R14 W39 K43 K50 I51 Q63 S64
Binding residue
(residue number reindexed from 1)
Y8 F9 R14 W37 K41 K48 I49 Q61 S62
Annotation score
2
Enzymatic activity
Catalytic site (original residue number in PDB)
Y8 R14 R19 W104
Catalytic site (residue number reindexed from 1)
Y8 R14 R19 W102
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
PDBsum
4ee0
PubMed
22546671
UniProt
O60760
|HPGDS_HUMAN Hematopoietic prostaglandin D synthase (Gene Name=HPGDS)
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