Structure of PDB 6im6 Chain B Binding Site BS02

Receptor Information

>6im6 Chain B (length=323) Species: 9606 (Homo sapiens)

EDVLAKELEDVNKWGLHVFRIAELSGNRPLTVIMHTIFQERDLLKTFKIP
VDTLITYLMTLEDHYHADVAYHNNIHAADVVQSTHVLLSTPALEAVFTDL
EILAAIFASAIHDVDHPGVSNQFLINTNSELALMYNDSSVLENHHLAVGF
KLLQEENCDIFQNLTKKQRQSLRKMVIDIVLATDMSKHMNLLADLKTMVE
TKKVTSSGVLLLDNYSDRIQVLQNMVHCADLSNPTKPLQLYRQWTDRIME
EFFRQGDRERERGMEISPMCDKHNASVEKSQVGFIDYIVHPLWETWADLV
HPDAQDILDTLEDNREWYQSTIP

Ligand information

• Ligand ID: AH3
• InChI: InChI=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
• InChIKey: AHNXCKQTSDSRHD-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.385: CCOc1cc2CN(CCc2cc1OC)C=O
  ACDLabs 12.01: c2c1c(CCN(C1)C=O)cc(c2OCC)OC
  OpenEye OEToolkits 2.0.6: CCOc1cc2c(cc1OC)CCN(C2)C=O
• Formula: C13 H17 N O3
• Name: 7-ethoxy-6-methoxy-3,4-dihydroisoquinoline-2(1H)-carbaldehyde
• ChEMBL: CHEMBL4440925
• PDB chain: 6im6 Chain B Residue 503

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6im6 Structure-Aided Identification and Optimization of Tetrahydro-isoquinolines as Novel PDE4 Inhibitors Leading to Discovery of an Effective Antipsoriasis Agent.
• Resolution: 1.702 Å
• Binding residue (original residue number in PDB): H160 T333 I336 Q369 F372
• Binding residue (residue number reindexed from 1): H72 T245 I248 Q281 F284
• Annotation score: 1
• Binding affinity: MOAD: 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

External links

• PDB: RCSB:6im6, PDBe:6im6, PDBj:6im6
• PDBsum: 6im6
• PubMed: 31099559
• UniProt: Q08499|PDE4D_HUMAN 3',5'-cyclic-AMP phosphodiesterase 4D (Gene Name=PDE4D)