Structure of PDB 3g58 Chain B Binding Site BS02

Receptor Information
>3g58 Chain B (length=327) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TEQEDVLAKELEDVNKWGLHVFRIAELSGNRPLTVIMHTIFQERDLLKTF
KIPVDTLITYLMTLEDHYHADVAYHNNIHAADVVQSTHVLLSTPALEAVF
TDLEILAAIFASAIHDVDHPGVSNQFLINTNSELALMYNDSSVLENHHLA
VGFKLLQEENCDIFQNLTKKQRQSLRKMVIDIVLATDMSKHMNLLADLKT
MVETKKVTSSGVLLLDNYSDRIQVLQNMVHCADLSNPTKPLQLYRQWTDR
IMEEFFRQGDRERERGMEISPMCDKHNASVEKSQVGFIDYIVHPLWETWA
DLVHPDAQDILDTLEDNREWYQSTIPQ
Ligand information
Ligand ID988
InChIInChI=1S/C21H15N3O2/c25-24(26)19-5-1-3-17(14-19)20-13-16(11-15-6-9-22-10-7-15)12-18-4-2-8-23-21(18)20/h1-10,12-14H,11H2
InChIKeyXRSKAWJXBDACRF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.352[O-][N+](=O)c1cccc(c1)c2cc(Cc3ccncc3)cc4cccnc24
OpenEye OEToolkits 1.7.0c1cc(cc(c1)[N+](=O)[O-])c2cc(cc3c2nccc3)Cc4ccncc4
ACDLabs 11.02[O-][N+](=O)c1cccc(c1)c3cc(cc2cccnc23)Cc4ccncc4
FormulaC21 H15 N3 O2
Name8-(3-nitrophenyl)-6-(pyridin-4-ylmethyl)quinoline
ChEMBLCHEMBL127944
DrugBank
ZINCZINC000000006165
PDB chain3g58 Chain B Residue 902 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3g58 Design of phosphodiesterase 4D (PDE4D) allosteric modulators for enhancing cognition with improved safety.
Resolution2.05 Å
Binding residue
(original residue number in PDB)		M439 N487 I502 F506 M523 S534 Q535 F538
Binding residue
(residue number reindexed from 1)		M188 N236 I251 F255 M272 S283 Q284 F287
Annotation score1
Binding affinityMOAD: ic50=5nM
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:3g58, PDBe:3g58, PDBj:3g58
PDBsum3g58
PubMed20037581
UniProtQ08499|PDE4D_HUMAN 3',5'-cyclic-AMP phosphodiesterase 4D (Gene Name=PDE4D)

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