Structure of PDB 7jr6 Chain A Binding Site BS02

Receptor Information
>7jr6 Chain A (length=200) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GMPNYKLTYFNMRGRAEIIRYIFAYLDIQYEDHRIEQADWPEIKSTLPFG
KIPILEVDGLTLHQSLAIARYLTKNTDLAGNTEMEQCHVDAIVDTLDDFM
SCFPWAEKKQDVKEQMFNELLTYNAPHLMQDLDTYLGGREWLIGNSVTWA
DFYWEICSTTLLVFKPDLLDNHPRLVTLRKKVQAIPAVANWIKRRPQTKL
Ligand information
Ligand IDVH4
InChIInChI=1S/C22H29FN4O2/c1-22(2,29)16-6-8-18(9-7-16)25-21(28)26-11-10-20-15(14-26)13-24-27(20)19-5-3-4-17(23)12-19/h3-5,12-13,16,18,29H,6-11,14H2,1-2H3,(H,25,28)/t16-,18-
InChIKeyAPPNXGOPROLJQR-SAABIXHNSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)(O)[CH]1CC[CH](CC1)NC(=O)N2CCc3n(ncc3C2)c4cccc(F)c4
CACTVS 3.385CC(C)(O)[C@@H]1CC[C@H](CC1)NC(=O)N2CCc3n(ncc3C2)c4cccc(F)c4
OpenEye OEToolkits 2.0.7CC(C)(C1CCC(CC1)NC(=O)N2CCc3c(cnn3c4cccc(c4)F)C2)O
ACDLabs 12.01C1C(CCC(C(C)(O)C)C1)NC(=O)N2CCc3c(C2)cnn3c4cccc(c4)F
FormulaC22 H29 F N4 O2
Name1-(3-fluorophenyl)-N-[trans-4-(2-hydroxypropan-2-yl)cyclohexyl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carboxamide
ChEMBLCHEMBL4852189
DrugBank
ZINC
PDB chain7jr6 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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PDB7jr6 A knowledge-based, structural-aided discovery of a novel class of 2-phenylimidazo[1,2-a]pyridine-6-carboxamide H-PGDS inhibitors.
Resolution1.88 Å
Binding residue
(original residue number in PDB)		M11 G13 R14 Q36 M99 S100 W104 A105 Y152 L199
Binding residue
(residue number reindexed from 1)		M12 G14 R15 Q37 M100 S101 W105 A106 Y153 L200
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:7jr6, PDBe:7jr6, PDBj:7jr6
PDBsum7jr6
PubMed33991628
UniProtO60760|HPGDS_HUMAN Hematopoietic prostaglandin D synthase (Gene Name=HPGDS)

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