Structure of PDB 1mkd Chain G Binding Site BS02
Receptor Information
>1mkd Chain G (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 G Residue 3007 [
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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 I433 M454 Q466 F469
Binding residue
(residue number reindexed from 1)
M188 Y244 W247 T248 I251 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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