Structure of PDB 6w8h Chain C Binding Site BS02

Receptor Information
>6w8h Chain C (length=199) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MPNYKLTYFNMRGRAEIIRYIFAYLDIQYEDHRIEQADWPEIKSTLPFGK
IPILEVDGLTLHQSLAIARYLTKNTDLAGNTEMEQCHVDAIVDTLDDFMS
CFPWAEKKQDVKEQMFNELLTYNAPHLMQDLDTYLGGREWLIGNSVTWAD
FYWEICSTTLLVFKPDLLDNHPRLVTLRKKVQAIPAVANWIKRRPQTKL
Ligand information
Ligand IDTJG
InChIInChI=1S/C21H27N3O2/c1-21(2,26)16-6-8-17(9-7-16)23-20(25)15-11-14-5-10-18(13-3-4-13)24-19(14)22-12-15/h5,10-13,16-17,26H,3-4,6-9H2,1-2H3,(H,23,25)/t16-,17-
InChIKeyVEKOTFOGNGVLSE-QAQDUYKDSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c4c(C(NC1CCC(C(C)(O)C)CC1)=O)cc3ccc(C2CC2)nc3n4
CACTVS 3.385CC(C)(O)[CH]1CC[CH](CC1)NC(=O)c2cnc3nc(ccc3c2)C4CC4
CACTVS 3.385CC(C)(O)[C@H]1CC[C@@H](CC1)NC(=O)c2cnc3nc(ccc3c2)C4CC4
OpenEye OEToolkits 2.0.7CC(C)(C1CCC(CC1)NC(=O)c2cc3ccc(nc3nc2)C4CC4)O
FormulaC21 H27 N3 O2
Name7-cyclopropyl-N-[trans-4-(2-hydroxypropan-2-yl)cyclohexyl]-1,8-naphthyridine-3-carboxamide
ChEMBLCHEMBL5285108
DrugBank
ZINC
PDB chain6w8h Chain C Residue 202 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6w8h The exploration of aza-quinolines as hematopoietic prostaglandin D synthase (H-PGDS) inhibitors with low brain exposure.
Resolution1.97 Å
Binding residue
(original residue number in PDB)		F9 M11 G13 R14 M99 W104
Binding residue
(residue number reindexed from 1)		F9 M11 G13 R14 M99 W104
Annotation score1
Binding affinityMOAD: ic50=9.4nM
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
View graph for
Cellular Component
External links
PDB RCSB:6w8h, PDBe:6w8h, PDBj:6w8h
PDBsum6w8h
PubMed33059303
UniProtO60760|HPGDS_HUMAN Hematopoietic prostaglandin D synthase (Gene Name=HPGDS)

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