Structure of PDB 1v40 Chain C Binding Site BS02

Receptor Information
>1v40 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
FPWAEKKQDVKEQMFNELLTYNAPHLMQDLDTYLGGREWLIGMSVTWADF
YWEICSTTLLVFKPDLLDNHPRLVTLRKKVQAIPAVANWIKRRPQTKL
Ligand information
Ligand IDO16
InChIInChI=1S/C24H15N7O2S/c32-22-17-12-11-16(14-18(17)23(33)27-26-22)30-28-21(13-10-15-6-2-1-3-7-15)29-31(30)24-25-19-8-4-5-9-20(19)34-24/h1-14H,(H,28,29)/p+1/b13-10+
InChIKeyBEIGFKLRGRRJJA-JLHYYAGUSA-O
SMILES
SoftwareSMILES
CACTVS 3.341O=C1NNC(=O)c2cc(ccc12)[n+]3nc(C=Cc4ccccc4)nn3c5sc6ccccc6n5
ACDLabs 10.04O=C2c1cc(ccc1C(=O)NN2)[n+]5nc(nn5c3nc4ccccc4s3)\C=C\c6ccccc6
OpenEye OEToolkits 1.5.0c1ccc(cc1)\C=C\c2nn([n+](n2)c3ccc4c(c3)C(=O)NNC4=O)c5nc6ccccc6s5
CACTVS 3.341O=C1NNC(=O)c2cc(ccc12)[n+]3nc(\C=C\c4ccccc4)nn3c5sc6ccccc6n5
OpenEye OEToolkits 1.5.0c1ccc(cc1)C=Cc2nn([n+](n2)c3ccc4c(c3)C(=O)NNC4=O)c5nc6ccccc6s5
FormulaC24 H16 N7 O2 S
Name3-(1,3-BENZOTHIAZOL-2-YL)-2-(1,4-DIOXO-1,2,3,4-TETRAHYDROPHTHALAZIN-6-YL)-5-[(E)-2-PHENYLVINYL]-3H-TETRAAZOL-2-IUM;
2-(2F-BENZOTHIAZOLYL)-5-STYRYL-3-(4F-PHTHALHYDRAZIDYL) TETRAZOLIUM CHLORIDE
ChEMBL
DrugBankDB01897
ZINCZINC000012501326
PDB chain1v40 Chain C Residue 3601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1v40 First determination of the inhibitor complex structure of human hematopoietic prostaglandin D synthase.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		G413 R414 M499 W504 A505 Y552 L599
Binding residue
(residue number reindexed from 1)		G12 R13 M98 W103 A104 Y151 L198
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Y408 R414 R419 W504
Catalytic site (residue number reindexed from 1) Y7 R13 R18 W103
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:1v40, PDBe:1v40, PDBj:1v40
PDBsum1v40
PubMed15113825
UniProtO60760|HPGDS_HUMAN Hematopoietic prostaglandin D synthase (Gene Name=HPGDS)

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