Structure of PDB 6nji Chain A Binding Site BS02

Receptor Information
>6nji Chain A (length=339) 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
LVHPDAQDILDTLEDNREWYQSTIPQNQVSEFISNTFLD
Ligand information
Ligand IDKR4
InChIInChI=1S/C19H19ClN4O/c1-2-17-22-18(14-4-3-5-15(20)12-14)24-19(23-17)21-16-8-6-13(7-9-16)10-11-25/h3-9,12,25H,2,10-11H2,1H3,(H,21,22,23,24)
InChIKeyWKMVCRJLJVVRHA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCc1nc(nc(n1)Nc2ccc(cc2)CCO)c3cccc(c3)Cl
CACTVS 3.385CCc1nc(Nc2ccc(CCO)cc2)nc(n1)c3cccc(Cl)c3
ACDLabs 12.01c2(nc(CC)nc(c1cc(Cl)ccc1)n2)Nc3ccc(cc3)CCO
FormulaC19 H19 Cl N4 O
Name2-(4-{[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino}phenyl)ethan-1-ol
ChEMBLCHEMBL4570605
DrugBank
ZINC
PDB chain6nji Chain A Residue 702 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6nji Design and Synthesis of Selective Phosphodiesterase 4D (PDE4D) Allosteric Inhibitors for the Treatment of Fragile X Syndrome and Other Brain Disorders.
Resolution2.45 Å
Binding residue
(original residue number in PDB)		N487 T499 Q535 F538 F599
Binding residue
(residue number reindexed from 1)		N235 T247 Q283 F286 F332
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.99,IC50=102nM
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:6nji, PDBe:6nji, PDBj:6nji
PDBsum6nji
PubMed31013090
UniProtQ08499|PDE4D_HUMAN 3',5'-cyclic-AMP phosphodiesterase 4D (Gene Name=PDE4D)

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