Structure of PDB 3g4l Chain A Binding Site BS02

Receptor Information
>3g4l Chain A (length=327) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GVKTEQEDVLAKELEDVNKWGLHVFRIAELSGNRPLTVIMHTIFQERDLL
KTFKIPVDTLITYLMTLEDHYHADVAYHNNIHAADVVQSTHVLLSTPALE
AVFTDLEILAAIFASAIHDVDHPGVSNQFLINTNSELALMYNDSSVLENH
HLAVGFKLLQEENCDIFQNLTKKQRQSLRKMVIDIVLATDMSKHMNLLAD
LKTMVETKKVTGVLLLDNYSDRIQVLQNMVHCADLSNPTKPLQLYRQWTD
RIMEEFFRQGDRERERGMEISPMCDKHNASVEKSQVGFIDYIVHPLWETW
ADLVHPDAQDILDTLEDNREWYQSTIP
Ligand information
Ligand IDROF
InChIInChI=1S/C17H14Cl2F2N2O3/c18-11-6-22-7-12(19)15(11)23-16(24)10-3-4-13(26-17(20)21)14(5-10)25-8-9-1-2-9/h3-7,9,17H,1-2,8H2,(H,22,23,24)
InChIKeyMNDBXUUTURYVHR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341FC(F)Oc1ccc(cc1OCC2CC2)C(=O)Nc3c(Cl)cncc3Cl
OpenEye OEToolkits 1.5.0c1cc(c(cc1C(=O)Nc2c(cncc2Cl)Cl)OCC3CC3)OC(F)F
ACDLabs 10.04Clc3c(NC(=O)c2ccc(OC(F)F)c(OCC1CC1)c2)c(Cl)cnc3
FormulaC17 H14 Cl2 F2 N2 O3
Name3-(CYCLOPROPYLMETHOXY)-N-(3,5-DICHLOROPYRIDIN-4-YL)-4-(DIFLUOROMETHOXY)BENZAMIDE;
ROFLUMILAST
ChEMBLCHEMBL193240
DrugBankDB01656
ZINCZINC000000592419
PDB chain3g4l Chain A Residue 901 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3g4l Design of phosphodiesterase 4D (PDE4D) allosteric modulators for enhancing cognition with improved safety.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		T437 M439 D484 L485 N487 Y495 W498 T499 I502 M523 S534 Q535 F538
Binding residue
(residue number reindexed from 1)		T189 M191 D234 L235 N237 Y245 W248 T249 I252 M273 S284 Q285 F288
Annotation score1
Binding affinityMOAD: ic50=5.8nM
PDBbind-CN: -logKd/Ki=8.24,IC50=5.8nM
BindingDB: IC50=0.400000nM
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:3g4l, PDBe:3g4l, PDBj:3g4l
PDBsum3g4l
PubMed20037581
UniProtQ08499|PDE4D_HUMAN 3',5'-cyclic-AMP phosphodiesterase 4D (Gene Name=PDE4D)

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