Structure of PDB 8cvn Chain B Binding Site BS02

Receptor Information
>8cvn Chain B (length=256) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HMVNGKVALVTGAAQGIGRAFAEALLLKGAKVALVDWNLEAGVQCKAALD
EQFEPQKTLFIQCDVADQQQLRDTFRKVVDHFGRLDILVNNAGVNNEKNW
EKTLQINLVSVISGTYLGLDYMSKQNGGEGGIIINMSSLAGLMPVAQQPV
YCASKHGIVGFTRSAALAANLMNSGVRLNAICPGFVNTAILESIEKEENM
GQYIEYKDHIKDMIKYYGILDPPLIANGLITLIEDDALNGAIMKITTSKG
IHFQDY
Ligand information
Ligand IDSWL
InChIInChI=1S/C19H23N5OS3/c1-4-5-8-28(25)19-16(20)15-12(14-10-22-11(2)24(14)3)9-13(23-18(15)27-19)17-21-6-7-26-17/h6-7,9-10,25,28H,4-5,8,20H2,1-3H3
InChIKeyUNHFBUMWCMKPAQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCCC[SH](O)c1sc2nc(cc(c3cnc(C)n3C)c2c1N)c4sccn4
OpenEye OEToolkits 2.0.7CCCC[S@H](c1c(c2c(cc(nc2s1)c3nccs3)c4cnc(n4C)C)N)O
OpenEye OEToolkits 2.0.7CCCCS(c1c(c2c(cc(nc2s1)c3nccs3)c4cnc(n4C)C)N)O
ACDLabs 12.01Cc1ncc(n1C)c2c4c(nc(c2)c3nccs3)sc(c4N)S(O)CCCC
FormulaC19 H23 N5 O S3
Name2-[butyl(oxidanyl)-$l^{3}-sulfanyl]-4-(2,3-dimethylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine
ChEMBL
DrugBank
ZINC
PDB chain8cvn 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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PDB8cvn Small molecule inhibitors of 15-PGDH exploit a physiologic induced-fit closing system.
Resolution2.4 Å
Binding residue
(original residue number in PDB)
N95 S138 Q148 Y151 F185 M213 Y217
Binding residue
(residue number reindexed from 1)
N95 S138 Q148 Y151 F185 M213 Y217
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:8cvn, PDBe:8cvn, PDBj:8cvn
PDBsum8cvn
PubMed36774348
UniProtP15428|PGDH_HUMAN 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (Gene Name=HPGD)

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