Structure of PDB 5k1i Chain A Binding Site BS01

Receptor Information
>5k1i 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]
EQEDVLAKELEDVNKWGLHVFRIAELSGNRPLTVIMHTIFQERDLLKTFK
IPVDTLITYLMTLEDHYHADVAYHNNIHAADVVQSTHVLLSTPALEAVFT
DLEILAAIFASAIHDVDHPGVSNQFLINTNSELALMYNDSSVLENHHLAV
GFKLLQEENCDIFQNLTKKQRQSLRKMVIDIVLATDMSKHMNLLADLKTM
VETKKVTVLLLDNYSDRIQVLQNMVHCADLSNPTKPLQLYRQWTDRIMEE
FFRQGDRERERGMEISPMCDKHNASVEKSQVGFIDYIVHPLWETWADLVH
PDAQDILDTLEDNREWYQSTIP
Ligand information
Ligand ID6PT
InChIInChI=1S/C21H19N3O4/c1-3-24-20(26)19(22-16-11-9-15(10-12-16)21(27)28)17(13(2)25)18(23-24)14-7-5-4-6-8-14/h4-12,22H,3H2,1-2H3,(H,27,28)
InChIKeyHAISKEJFQSPYKC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCN1N=C(c2ccccc2)C(=C(Nc3ccc(cc3)C(O)=O)C1=O)C(C)=O
ACDLabs 12.01c3cc(NC=2C(=O)N(N=C(c1ccccc1)C=2C(C)=O)CC)ccc3C(=O)O
OpenEye OEToolkits 2.0.4CCN1C(=O)C(=C(C(=N1)c2ccccc2)C(=O)C)Nc3ccc(cc3)C(=O)O
FormulaC21 H19 N3 O4
Name4-[(5-acetyl-2-ethyl-3-oxo-6-phenyl-2,3-dihydropyridazin-4-yl)amino]benzoic acid
ChEMBLCHEMBL3978291
DrugBank
ZINCZINC000038896160
PDB chain5k1i Chain A Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5k1i Biphenyl Pyridazinone Derivatives as Inhaled PDE4 Inhibitors: Structural Biology and Structure-Activity Relationships.
Resolution2.61 Å
Binding residue
(original residue number in PDB)		Y159 M273 N321 W332 I336 F340 M357 S368 F372
Binding residue
(residue number reindexed from 1)		Y73 M187 N232 W243 I247 F251 M268 S279 F283
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.04,IC50=9.2nM
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
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Biological Process
External links
PDB RCSB:5k1i, PDBe:5k1i, PDBj:5k1i
PDBsum5k1i
PubMed27933955
UniProtQ08499|PDE4D_HUMAN 3',5'-cyclic-AMP phosphodiesterase 4D (Gene Name=PDE4D)

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