Structure of PDB 6f8r Chain A Binding Site BS01

Receptor Information
>6f8r Chain A (length=322) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DVLAKELEDVNKWGLHVFRIAELSGNRPLTVIMHTIFQERDLLKTFKIPV
DTLITYLMTLEDHYHADVAYHNNIHAADVVQSTHVLLSTPALEAVFTDLE
ILAAIFASAIHDVDHPGVSNQFLINTNSELALMYNDSSVLENHHLAVGFK
LLQEENCDIFQNLTKKQRQSLRKMVIDIVLATDMSKHMNLLADLKTMVET
KKVTSSGVLLLDNYSDRIQVLQNMVHCADLSNPTKPLQLYRQWTDRIMEE
FFRQGDRERERGMEISPMCDKHNASVEKSQVGFIDYIVHPLWETWADLVH
PDAQDILDTLEDNREWYQSTIP
Ligand information
Ligand IDCZK
InChIInChI=1S/C22H31N3O4/c1-27-21-7-6-17(14-22(21)29-19-4-2-3-5-19)20-8-9-25(23-20)16-18(26)15-24-10-12-28-13-11-24/h6-9,14,18-19,26H,2-5,10-13,15-16H2,1H3/t18-/m0/s1
InChIKeyLCRSUTYGKNCDER-SFHVURJKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6COc1ccc(cc1OC2CCCC2)c3ccn(n3)C[C@H](CN4CCOCC4)O
OpenEye OEToolkits 2.0.6COc1ccc(cc1OC2CCCC2)c3ccn(n3)CC(CN4CCOCC4)O
CACTVS 3.385COc1ccc(cc1OC2CCCC2)c3ccn(C[CH](O)CN4CCOCC4)n3
CACTVS 3.385COc1ccc(cc1OC2CCCC2)c3ccn(C[C@@H](O)CN4CCOCC4)n3
FormulaC22 H31 N3 O4
Name(2~{S})-1-[3-(3-cyclopentyloxy-4-methoxy-phenyl)pyrazol-1-yl]-3-morpholin-4-yl-propan-2-ol
ChEMBL
DrugBank
ZINC
PDB chain6f8r Chain A Residue 601 [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]
PDB6f8r Molecular Bases of PDE4D Inhibition by Memory-Enhancing GEBR Library Compounds.
Resolution1.826 Å
Binding residue
(original residue number in PDB)		Y325 H326 S374 I502 F506 M523 Q535 F538
Binding residue
(residue number reindexed from 1)		Y70 H71 S119 I247 F251 M268 Q280 F283
Annotation score1
Binding affinityMOAD: ic50=20uM
PDBbind-CN: -logKd/Ki=4.70,IC50=20uM
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:6f8r, PDBe:6f8r, PDBj:6f8r
PDBsum6f8r
PubMed29652483
UniProtQ08499|PDE4D_HUMAN 3',5'-cyclic-AMP phosphodiesterase 4D (Gene Name=PDE4D)

[Back to BioLiP]