Structure of PDB 5k1i Chain H Binding Site BS01

Receptor Information
>5k1i Chain H (length=326) 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
DLVHPDAQDILDTLEDNREWYQSTIP
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 H Residue 1001 [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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PDB5k1i Biphenyl Pyridazinone Derivatives as Inhaled PDE4 Inhibitors: Structural Biology and Structure-Activity Relationships.
Resolution2.61 Å
Binding residue
(original residue number in PDB)		M273 N321 T333 F340 Q369 F372
Binding residue
(residue number reindexed from 1)		M188 N236 T248 F255 Q284 F287
Annotation score1
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:5k1i, PDBe:5k1i, PDBj:5k1i
PDBsum5k1i
PubMed27933955
UniProtQ08499|PDE4D_HUMAN 3',5'-cyclic-AMP phosphodiesterase 4D (Gene Name=PDE4D)

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