Structure of PDB 8cwl Chain B Binding Site BS02

Receptor Information
>8cwl Chain B (length=255) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MVNGKVALVTGAAQGIGRAFAEALLLKGAKVALVDWNLEAGVQCKAALDE
QFEPQKTLFIQCDVADQQQLRDTFRKVVDHFGRLDILVNNAGVNNEKNWE
KTLQINLVSVISGTYLGLDYMSKQNGGEGGIIINMSSLAGLMPVAQQPVY
CASKHGIVGFTRSAALAANLMNSGVRLNAICPGFVNTAILESIEKEENMG
QYIEYKDHIKDMIKYYGILDPPLIANGLITLIEDDALNGAIMKITTSKGI
HFQDY
Ligand information
Ligand IDRLD
InChIInChI=1S/C24H22N4O2/c1-27-12-9-16-13-17(5-7-19(16)24(27)30)22-15-25-20-8-6-18(14-21(20)26-22)23(29)28-10-3-2-4-11-28/h5-9,12-15H,2-4,10-11H2,1H3
InChIKeyURHPFANOQLIROT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01C5CCN(C(c4ccc3c(nc(c2ccc1C(=O)N(C=Cc1c2)C)cn3)c4)=O)CC5
CACTVS 3.385
OpenEye OEToolkits 2.0.7		CN1C=Cc2cc(ccc2C1=O)c3cnc4ccc(cc4n3)C(=O)N5CCCCC5
FormulaC24 H22 N4 O2
Name2-methyl-6-[7-(piperidine-1-carbonyl)quinoxalin-2-yl]isoquinolin-1(2H)-one
ChEMBLCHEMBL5220884
DrugBank
ZINC
PDB chain8cwl Chain B Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8cwl Small molecule inhibitors of 15-PGDH exploit a physiologic induced-fit closing system.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		N95 S138 L139 M143 Y151 G184 F185 I190 I194 M213 Y217
Binding residue
(residue number reindexed from 1)		N94 S137 L138 M142 Y150 G183 F184 I189 I193 M212 Y216
Annotation score1
Enzymatic activity
Enzyme Commision number 1.1.1.-
1.1.1.141: 15-hydroxyprostaglandin dehydrogenase (NAD(+)).
1.1.1.232: 15-hydroxyicosatetraenoate dehydrogenase.
Gene Ontology
Molecular Function
GO:0004957 prostaglandin E receptor activity
GO:0016404 15-hydroxyprostaglandin dehydrogenase (NAD+) activity
GO:0016491 oxidoreductase activity
GO:0016616 oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
GO:0042802 identical protein binding
GO:0051287 NAD binding
GO:0070403 NAD+ binding
Biological Process
GO:0001822 kidney development
GO:0006693 prostaglandin metabolic process
GO:0007179 transforming growth factor beta receptor signaling pathway
GO:0007565 female pregnancy
GO:0007567 parturition
GO:0019372 lipoxygenase pathway
GO:0030728 ovulation
GO:0032355 response to estradiol
GO:0032496 response to lipopolysaccharide
GO:0043065 positive regulation of apoptotic process
GO:0045471 response to ethanol
GO:0045786 negative regulation of cell cycle
GO:0070493 thrombin-activated receptor signaling pathway
GO:0097070 ductus arteriosus closure
GO:1904707 positive regulation of vascular associated smooth muscle cell proliferation
GO:1905828 regulation of prostaglandin catabolic process
Cellular Component
GO:0005615 extracellular space
GO:0005654 nucleoplasm
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0016323 basolateral plasma membrane
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:8cwl, PDBe:8cwl, PDBj:8cwl
PDBsum8cwl
PubMed36774348
UniProtP15428|PGDH_HUMAN 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (Gene Name=HPGD)

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