Structure of PDB 3sl4 Chain A Binding Site BS02

Receptor Information
>3sl4 Chain A (length=329) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GVKTEQEDVLAKELEDVNKWGLHVFRIAELSGNRPLTVIMHTIFQERDLL
KTFKIPVDTLITYLMTLEDHYHADVAYHNNIHAADVVQSTHVLLSTPALE
AVFTDLEILAAIFASAIHDVDHPGVSNQFLINTNSELALMYNDSSVLENH
HLAVGFKLLQEENCDIFQNLTKKQRQSLRKMVIDIVLATDMSKHMNLLAD
LKTMVETKKVTSSGVLLLDNYSDRIQVLQNMVHCADLSNPTKPLQLYRQW
TDRIMEEFFRQGDRERERGMEISPMCDKHNASVEKSQVGFIDYIVHPLWE
TWADLVHPDAQDILDTLEDNREWYQSTIP
Ligand information
Ligand IDJN4
InChIInChI=1S/C21H21N3O4S/c1-3-22-21(27)24-11-10-15-16(13-24)29-19(18(15)20(26)28-4-2)23-17(25)12-14-8-6-5-7-9-14/h3-9H,1-2,10-13H2,(H,22,27)(H,23,25)
InChIKeyWQVFFOUZABKGIL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(O\C=C)c1c3c(sc1NC(=O)Cc2ccccc2)CN(C(=O)N\C=C)CC3
OpenEye OEToolkits 1.7.2C=CNC(=O)N1CCc2c(sc(c2C(=O)OC=C)NC(=O)Cc3ccccc3)C1
CACTVS 3.370C=CNC(=O)N1CCc2c(C1)sc(NC(=O)Cc3ccccc3)c2C(=O)OC=C
FormulaC21 H21 N3 O4 S
Nameethenyl 6-(ethenylcarbamoyl)-2-[(phenylacetyl)amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate
ChEMBL
DrugBank
ZINCZINC000095920622
PDB chain3sl4 Chain A Residue 23 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3sl4 Thiophene inhibitors of PDE4: Crystal structures show a second binding mode at the catalytic domain of PDE4D2.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		Y159 L319 N321 P322 Y329 I336 M357 Q369 F372
Binding residue
(residue number reindexed from 1)		Y77 L237 N239 P240 Y247 I254 M275 Q287 F290
Annotation score1
Binding affinityMOAD: ic50=0.027uM
PDBbind-CN: -logKd/Ki=7.57,IC50=27nM
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:3sl4, PDBe:3sl4, PDBj:3sl4
PDBsum3sl4
PubMed22030030
UniProtQ08499|PDE4D_HUMAN 3',5'-cyclic-AMP phosphodiesterase 4D (Gene Name=PDE4D)

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