Structure of PDB 3frg Chain A Binding Site BS01

Receptor Information
>3frg Chain A (length=335) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ISRFGVNTENEDHLAKELEDLNKWGLNIFNVAGYSHNRPLTCIMYAIFQE
RDLLKTFRISSDTFITYMMTLEDHYHSDVAYHNSLHAADVAQSTHVLLST
PALDAVFTDLEILAAIFAAAIHDVDHPGVSNQFLINTNSELALMYNDESV
LENHHLAVGFKLLQEEHCDIFMNLTKKQRQTLRKMVIDMVLATDMSKHMS
LLADLKTMVETKKVTSSGVLLLDNYTDRIQVLRNMVHCADLSNPTKSLEL
YRQWTDRIMEEFFQQGDKERERGMEISPMCDKHTASVEKSQVGFIDYIVH
PLWETWADLVQPDAQDILDTLEDNRNWYQAMIPQA
Ligand information
Ligand IDSK4
InChIInChI=1S/C18H17N3O4S/c1-25-12-5-3-4-11(8-12)21-17-14-9-13(26(2,23)24)6-7-16(14)20-10-15(17)18(19)22/h3-10H,1-2H3,(H2,19,22)(H,20,21)
InChIKeySEAXCOHUTXPNQE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0COc1cccc(c1)Nc2c3cc(ccc3ncc2C(=O)N)S(=O)(=O)C
CACTVS 3.341COc1cccc(Nc2c(cnc3ccc(cc23)[S](C)(=O)=O)C(N)=O)c1
ACDLabs 10.04O=S(=O)(c1ccc2ncc(c(c2c1)Nc3cccc(OC)c3)C(=O)N)C
FormulaC18 H17 N3 O4 S
Name4-[(3-methoxyphenyl)amino]-6-(methylsulfonyl)quinoline-3-carboxamide
ChEMBLCHEMBL462150
DrugBank
ZINCZINC000040395679
PDB chain3frg Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3frg Quinolines as a novel structural class of potent and selective PDE4 inhibitors: optimisation for oral administration.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		M347 N395 F414 M431 Q443 F446
Binding residue
(residue number reindexed from 1)		M195 N243 F262 M279 Q291 F294
Annotation score1
Binding affinityMOAD: ic50=3.98nM
PDBbind-CN: -logKd/Ki=8.40,IC50=3.98nM
BindingDB: IC50=3.98nM
Enzymatic activity
Enzyme Commision number 3.1.4.53: 3',5'-cyclic-AMP phosphodiesterase.
Gene Ontology
Molecular Function
GO:0004114 3',5'-cyclic-nucleotide phosphodiesterase activity
GO:0008081 phosphoric diester hydrolase activity
Biological Process
GO:0007165 signal transduction

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3frg, PDBe:3frg, PDBj:3frg
PDBsum3frg
PubMed19195882
UniProtQ07343|PDE4B_HUMAN 3',5'-cyclic-AMP phosphodiesterase 4B (Gene Name=PDE4B)

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