Structure of PDB 4imo Chain A Binding Site BS01

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 201 [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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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)		W54 W112 Y116 P139 F143
Binding residue
(residue number reindexed from 1)		W27 W85 Y89 P112 F116
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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