Structure of PDB 1xor Chain B Binding Site BS02

Receptor Information
>1xor Chain B (length=327) 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
DLVHPDAQDILDTLEDNREWYQSTIPQ
Ligand information
Ligand IDZAR
InChIInChI=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)
InChIKeyHJMQDJPMQIHLPB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=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
FormulaC12 H10 F2 N2 O3
Name6-(4-DIFLUOROMETHOXY-3-METHOXY-PHENYL)-2H-PYRIDAZIN-3-ONE
ChEMBLCHEMBL313842
DrugBankDB02918
ZINCZINC000009230249
PDB chain1xor Chain B Residue 704 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB1xor Structural Basis for the Activity of Drugs that Inhibit Phosphodiesterases.
Resolution1.54 Å
Binding residue
(original residue number in PDB)		Y159 H160 H164 D318 I336 M357 S368 Q369 F372
Binding residue
(residue number reindexed from 1)		Y74 H75 H79 D233 I251 M272 S283 Q284 F287
Annotation score1
Binding affinityMOAD: ic50=0.39uM
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:1xor, PDBe:1xor, PDBj:1xor
PDBsum1xor
PubMed15576036
UniProtQ08499|PDE4D_HUMAN 3',5'-cyclic-AMP phosphodiesterase 4D (Gene Name=PDE4D)

[Back to BioLiP]