Structure of PDB 6im6 Chain A Binding Site BS04

Receptor Information
>6im6 Chain A (length=325) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EQEDVLAKELEDVNKWGLHVFRIAELSGNRPLTVIMHTIFQERDLLKTFK
IPVDTLITYLMTLEDHYHADVAYHNNIHAADVVQSTHVLLSTPALEAVFT
DLEILAAIFASAIHDVDHPGVSNQFLINTNSELALMYNDSSVLENHHLAV
GFKLLQEENCDIFQNLTKKQRQSLRKMVIDIVLATDMSKHMNLLADLKTM
VETKKVTSSGVLLLDNYSDRIQVLQNMVHCADLSNPTKPLQLYRQWTDRI
MEEFFRQGDRERERGMEISPMCDKHNASVEKSQVGFIDYIVHPLWETWAD
LVHPDAQDILDTLEDNREWYQSTIP
Ligand information
Ligand IDAH3
InChIInChI=1S/C13H17NO3/c1-3-17-13-7-11-8-14(9-15)5-4-10(11)6-12(13)16-2/h6-7,9H,3-5,8H2,1-2H3
InChIKeyAHNXCKQTSDSRHD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCOc1cc2CN(CCc2cc1OC)C=O
ACDLabs 12.01c2c1c(CCN(C1)C=O)cc(c2OCC)OC
OpenEye OEToolkits 2.0.6CCOc1cc2c(cc1OC)CCN(C2)C=O
FormulaC13 H17 N O3
Name7-ethoxy-6-methoxy-3,4-dihydroisoquinoline-2(1H)-carbaldehyde
ChEMBLCHEMBL4440925
DrugBank
ZINC
PDB chain6im6 Chain A Residue 505 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB6im6 Structure-Aided Identification and Optimization of Tetrahydro-isoquinolines as Novel PDE4 Inhibitors Leading to Discovery of an Effective Antipsoriasis Agent.
Resolution1.702 Å
Binding residue
(original residue number in PDB)		H160 N321 T333 I336 Q369 F372
Binding residue
(residue number reindexed from 1)		H74 N235 T247 I250 Q283 F286
Annotation score1
Binding affinityMOAD: ic50=20.7uM
PDBbind-CN: -logKd/Ki=4.68,IC50=20.7uM
BindingDB: IC50=20700nM
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:6im6, PDBe:6im6, PDBj:6im6
PDBsum6im6
PubMed31099559
UniProtQ08499|PDE4D_HUMAN 3',5'-cyclic-AMP phosphodiesterase 4D (Gene Name=PDE4D)

[Back to BioLiP]