Structure of PDB 5yx1 Chain C Binding Site BS02

Receptor Information
>5yx1 Chain C (length=198) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PNYKLTYFNMRGRAEIIRYIFAYLDIQYEDHRIEQADWPEIKSTLPFGKI
PILEVDGLTLHQSLAIARYLTKNTDLAGNTEMEQCHVDAIVDTLDDFMSC
FPWAEKKQDVKEQMFNELLTYNAPHLMQDLDTYLGGREWLIGNSVTWADF
YWEICSTTLLVFKPDLLDNHPRLVTLRKKVQAIPAVANWIKRRPQTKL
Ligand information
Ligand IDUX4
InChIInChI=1S/C21H29N5O4S/c1-4-30-21(29)25-11-9-24(10-12-25)20(28)23-17-14(3)16-18(31-17)22-15-6-5-13(2)7-8-26(15)19(16)27/h13H,4-12H2,1-3H3,(H,23,28)/t13-/m1/s1
InChIKeyXBHQVTSPEFNYKC-CYBMUJFWSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(OCC)N1CCN(CC1)C(=O)Nc2sc3c(c2C)C(N4C(=N3)CCC(C)CC4)=O
OpenEye OEToolkits 2.0.6CCOC(=O)N1CCN(CC1)C(=O)Nc2c(c3c(s2)N=C4CC[C@H](CCN4C3=O)C)C
CACTVS 3.385CCOC(=O)N1CCN(CC1)C(=O)Nc2sc3N=C4CC[C@@H](C)CCN4C(=O)c3c2C
OpenEye OEToolkits 2.0.6CCOC(=O)N1CCN(CC1)C(=O)Nc2c(c3c(s2)N=C4CCC(CCN4C3=O)C)C
CACTVS 3.385CCOC(=O)N1CCN(CC1)C(=O)Nc2sc3N=C4CC[CH](C)CCN4C(=O)c3c2C
FormulaC21 H29 N5 O4 S
Nameethyl 4-[(8R)-3,8-dimethyl-4-oxo-4,6,7,8,9,10-hexahydrothieno[2',3':4,5]pyrimido[1,2-a]azepin-2-yl]carbamoylpiperazine-1-carboxylate
ChEMBL
DrugBank
ZINCZINC000004111000
PDB chain5yx1 Chain C Residue 203 [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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PDB5yx1 Crystal structure of hematopoietic prostaglandin D synthase in complex with U004
Resolution1.39 Å
Binding residue
(original residue number in PDB)		M11 G13 R14 W104
Binding residue
(residue number reindexed from 1)		M10 G12 R13 W103
Annotation score1
Enzymatic activity
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:5yx1, PDBe:5yx1, PDBj:5yx1
PDBsum5yx1
PubMed
UniProtO60760|HPGDS_HUMAN Hematopoietic prostaglandin D synthase (Gene Name=HPGDS)

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