Structure of PDB 1mkd Chain F Binding Site BS02
Receptor Information
>1mkd Chain F (length=328) Species:
9606
(Homo sapiens) [
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TEQEDVLAKELEDVNKWGLHVFRIAELSGNRPLTVIMHTIFQERDLLKTF
KIPVDTLITYLMTLEDHYHADVAYHNNIHAADVVQSTHVLLSTPALEAVF
TDLEILAAIFASAIHDVDHPGVSNQFLINTNSELALMYNDSSVLENHHLA
VGFKLLQEENCDIFQNLTKKQRQSLRKMVIDIVLATDMSKHMNLLADLKT
MVETKKVTSSGVLLLDNYSDRIQVLQNMVHCADLSNPTKPLQLYRQWTDR
IMEEFFPQGDRERERGMEISPMCDKHNASVEKSQVGFIDYIVHPLWETWA
DLVHPDAQDILDTLEDNREWYQSTIPQS
Ligand information
Ligand ID
ZAR
InChI
InChI=1S/C12H10F2N2O3/c1-18-10-6-7(2-4-9(10)19-12(13)14)8-3-5-11(17)16-15-8/h2-6,12H,1H3,(H,16,17)
InChIKey
HJMQDJPMQIHLPB-UHFFFAOYSA-N
SMILES
Software
SMILES
ACDLabs 10.04
O=C1C=CC(=NN1)c2cc(OC)c(OC(F)F)cc2
CACTVS 3.341
OpenEye OEToolkits 1.5.0
COc1cc(ccc1OC(F)F)C2=NNC(=O)C=C2
Formula
C12 H10 F2 N2 O3
Name
6-(4-DIFLUOROMETHOXY-3-METHOXY-PHENYL)-2H-PYRIDAZIN-3-ONE
ChEMBL
CHEMBL313842
DrugBank
DB02918
ZINC
ZINC000009230249
PDB chain
1mkd Chain F Residue 3006 [
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Receptor-Ligand Complex Structure
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PDB
1mkd
Crystal structure of phosphodiesterase 4D and inhibitor complex
Resolution
2.9 Å
Binding residue
(original residue number in PDB)
M370 Y426 W429 T430 M454 Q466 F469
Binding residue
(residue number reindexed from 1)
M188 Y244 W247 T248 M272 Q284 F287
Annotation score
1
Binding affinity
BindingDB: IC50=390nM
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:1mkd
,
PDBe:1mkd
,
PDBj:1mkd
PDBsum
1mkd
PubMed
12387865
UniProt
Q08499
|PDE4D_HUMAN 3',5'-cyclic-AMP phosphodiesterase 4D (Gene Name=PDE4D)
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