Structure of PDB 5k32 Chain A Binding Site BS02

Receptor Information
>5k32 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]
QEDVLAKELEDVNKWGLHVFRIAELSGNRPLTVIMHTIFQERDLLKTFKI
PVDTLITYLMTLEDHYHADVAYHNNIHAADVVQSTHVLLSTPALEAVFTD
LEILAAIFASAIHDVDHPGVSNQFLINTNSELALMYNDSSVLENHHLAVG
FKLLQEENCDIFQNLTKKQRQSLRKMVIDIVLATDMSKHMNLLADLKTMV
ETKKVTSSGVLLLDNYSDRIQVLQNMVHCADLSNPTKPLQLYRQWTDRIM
EEFFRQGDRERERGMEISCDKHNASVEKSQVGFIDYIVHPLWETWADLVH
PDAQDILDTLEDNREWYQSTIP
Ligand information
Ligand ID6Q2
InChIInChI=1S/C21H19N3O2/c1-26-16-9-5-8-15(12-16)23-19-13-18(14-6-3-2-4-7-14)24-17-10-11-22-21(25)20(17)19/h2-9,12-13H,10-11H2,1H3,(H,22,25)(H,23,24)
InChIKeyPBJZBHKLXZKPND-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1cccc(Nc2cc(nc3CCNC(=O)c23)c4ccccc4)c1
ACDLabs 12.01c1(cccc(OC)c1)Nc4c2C(=O)NCCc2nc(c3ccccc3)c4
OpenEye OEToolkits 2.0.4COc1cccc(c1)Nc2cc(nc3c2C(=O)NCC3)c4ccccc4
FormulaC21 H19 N3 O2
Name4-[(3-methoxyphenyl)amino]-2-phenyl-7,8-dihydro-1,6-naphthyridin-5(6H)-one
ChEMBLCHEMBL4064370
DrugBank
ZINC
PDB chain5k32 Chain A Residue 1003 [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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PDB5k32 4-Amino-7,8-dihydro-1,6-naphthyridin-5(6 H)-ones as Inhaled Phosphodiesterase Type 4 (PDE4) Inhibitors: Structural Biology and Structure-Activity Relationships.
Resolution1.99 Å
Binding residue
(original residue number in PDB)		Y159 D318 N321 F340 Q369 F372
Binding residue
(residue number reindexed from 1)		Y72 D231 N234 F253 Q280 F283
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.80,IC50=1.6nM
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:5k32, PDBe:5k32, PDBj:5k32
PDBsum5k32
PubMed29502405
UniProtQ08499|PDE4D_HUMAN 3',5'-cyclic-AMP phosphodiesterase 4D (Gene Name=PDE4D)

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