Structure of PDB 4imo Chain A Binding Site BS02

Receptor Information
>4imo Chain A (length=155) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VSVQPNFQQDKFLGRWFSAGLASNSSWLREKKAALSMCKSVVAPATDGGL
NLTSTFLRKNQCETRTMLLQPAGSLGSYSYRSPHWGSTYSVSVVETDYDQ
YALLYSQGSKGPGEDFRMATLYSRTQTPRAELKEKFTAFCKAQGFTEDTI
VFLPQ
Ligand information
Ligand IDPWZ
InChIInChI=1S/C21H34O4/c1-2-3-6-9-17(22)12-13-18-16-14-20(25-15-16)19(18)10-7-4-5-8-11-21(23)24/h4,7,12-13,16-20,22H,2-3,5-6,8-11,14-15H2,1H3,(H,23,24)/b7-4+,13-12+/t16-,17+,18+,19-,20-/m1/s1
InChIKeyDJKDIKIDYDXHDD-JVCJGEKZSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CCCCC[C@H](O)/C=C/[C@H]1[C@H]2CO[C@H](C2)[C@@H]1C\C=C\CCCC(O)=O
OpenEye OEToolkits 1.7.6CCCCC[C@@H](/C=C/[C@H]1[C@@H]2C[C@H]([C@@H]1C/C=C/CCCC(=O)O)OC2)O
CACTVS 3.370CCCCC[CH](O)C=C[CH]1[CH]2CO[CH](C2)[CH]1CC=CCCCC(O)=O
ACDLabs 12.01O=C(O)CCC/C=C/CC2C1OCC(C1)C2/C=C/C(O)CCCCC
OpenEye OEToolkits 1.7.6CCCCCC(C=CC1C2CC(C1CC=CCCCC(=O)O)OC2)O
FormulaC21 H34 O4
Name(5E)-7-{(1R,4S,5S,6R)-5-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-2-oxabicyclo[2.2.1]hept-6-yl}hept-5-enoic acid
ChEMBL
DrugBank
ZINCZINC000064857962
PDB chain4imo Chain A Residue 202 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4imo Structural and dynamic insights into substrate binding and catalysis of human lipocalin prostaglandin D synthase.
Resolution1.88 Å
Binding residue
(original residue number in PDB)		S45 Y107 S109 W112
Binding residue
(residue number reindexed from 1)		S18 Y80 S82 W85
Annotation score3
Enzymatic activity
Enzyme Commision number 5.3.99.2: prostaglandin-D synthase.
Gene Ontology
Molecular Function
GO:0004667 prostaglandin-D synthase activity
GO:0005501 retinoid binding
GO:0005504 fatty acid binding
GO:0005515 protein binding
GO:0016853 isomerase activity
GO:0036094 small molecule binding
Biological Process
GO:0001516 prostaglandin biosynthetic process
GO:0010467 gene expression
GO:0019371 cyclooxygenase pathway
GO:0043303 mast cell degranulation
GO:0045187 regulation of circadian sleep/wake cycle, sleep
GO:0051384 response to glucocorticoid
GO:2000255 negative regulation of male germ cell proliferation
Cellular Component
GO:0005576 extracellular region
GO:0005615 extracellular space
GO:0005634 nucleus
GO:0005737 cytoplasm
GO:0005783 endoplasmic reticulum
GO:0005789 endoplasmic reticulum membrane
GO:0005791 rough endoplasmic reticulum
GO:0005794 Golgi apparatus
GO:0016020 membrane
GO:0031965 nuclear membrane
GO:0048471 perinuclear region of cytoplasm
GO:0070062 extracellular exosome

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4imo, PDBe:4imo, PDBj:4imo
PDBsum4imo
PubMed23526831
UniProtP41222|PTGDS_HUMAN Prostaglandin-H2 D-isomerase (Gene Name=PTGDS)

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