Structure of PDB 6inm Chain B Binding Site BS02

Receptor Information
>6inm Chain B (length=318) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VLAKELEDVNKWGLHVFRIAELSGNRPLTVIMHTIFQERDLLKTFKIPVD
TLITYLMTLEDHYHADVAYHNNIHAADVVQSTHVLLSTPALEAVFTDLEI
LAAIFASAIHDVDHPGVSNQFLINTNSELALMYNDSSVLENHHLAVGFKL
LQEENCDIFQNLTKKQRQSLRKMVIDIVLATDMSKHMNLLADLKTMVETK
KVTVLLLDNYSDRIQVLQNMVHCADLSNPTKPLQLYRQWTDRIMEEFFRQ
GDRERERGMEISPMCDKHNASVEKSQVGFIDYIVHPLWETWADLVHPDAQ
DILDTLEDNREWYQSTIP
Ligand information
Ligand IDAKU
InChIInChI=1S/C22H24N2O3/c1-26-21-11-15-9-10-24(14-25)20(18(15)12-22(21)27-2)8-7-16-13-23-19-6-4-3-5-17(16)19/h3-6,11-14,20,23H,7-10H2,1-2H3/t20-/m0/s1
InChIKeyPIORUUQSJASDET-FQEVSTJZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6COc1cc2c(cc1OC)C(N(CC2)C=O)CCc3c[nH]c4c3cccc4
CACTVS 3.385COc1cc2CCN(C=O)[CH](CCc3c[nH]c4ccccc34)c2cc1OC
ACDLabs 12.01c2c1C(N(CCc1cc(c2OC)OC)C=O)CCc3cnc4c3cccc4
CACTVS 3.385COc1cc2CCN(C=O)[C@@H](CCc3c[nH]c4ccccc34)c2cc1OC
OpenEye OEToolkits 2.0.6COc1cc2c(cc1OC)[C@@H](N(CC2)C=O)CCc3c[nH]c4c3cccc4
FormulaC22 H24 N2 O3
Name(1S)-1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-carbaldehyde
ChEMBLCHEMBL4520636
DrugBank
ZINC
PDB chain6inm Chain B Residue 503 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6inm Structure-Aided Identification and Optimization of Tetrahydro-isoquinolines as Novel PDE4 Inhibitors Leading to Discovery of an Effective Antipsoriasis Agent.
Resolution1.999 Å
Binding residue
(original residue number in PDB)		H160 M273 I336 M357 Q369 F372 I376
Binding residue
(residue number reindexed from 1)		H70 M183 I243 M264 Q276 F279 I283
Annotation score1
Binding affinityMOAD: ic50=0.51uM
BindingDB: IC50=510nM
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

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Molecular Function
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Biological Process
External links
PDB RCSB:6inm, PDBe:6inm, PDBj:6inm
PDBsum6inm
PubMed31099559
UniProtQ08499|PDE4D_HUMAN 3',5'-cyclic-AMP phosphodiesterase 4D (Gene Name=PDE4D)

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