Structure of PDB 1oyn Chain D Binding Site BS02

Receptor Information
>1oyn Chain D (length=334) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IPRFGVKTEQEDVLAKELEDVNKWGLHVFRIAELSGNRPLTVIMHTIFQE
RDLLKTFKIPVDTLITYLMTLEDHYHADVAYHNNIHAADVVQSTHVLLST
PALEAVFTDLEILAAIFASAIHDVDHPGVSNQFLINTNSELALMYNDSSV
LENHHLAVGFKLLQEENCDIFQNLTKKQRQSLRKMVIDIVLATDMSKHMN
LLADLKTMVETKKVTSSGVLLLDNYSDRIQVLQNMVHCADLSNPTKPLQL
YRQWTDRIMEEFFRQGDRERERGMEISPMCDKHNASVEKSQVGFIDYIVH
PLWETWADLVHPDAQDILDTLEDNREWYQSTIPQ
Ligand information
Ligand IDROL
InChIInChI=1S/C16H21NO3/c1-19-14-7-6-11(12-9-16(18)17-10-12)8-15(14)20-13-4-2-3-5-13/h6-8,12-13H,2-5,9-10H2,1H3,(H,17,18)/t12-/m0/s1
InChIKeyHJORMJIFDVBMOB-LBPRGKRZSA-N
SMILES
SoftwareSMILES
CACTVS 3.341COc1ccc(cc1OC2CCCC2)[C@@H]3CNC(=O)C3
OpenEye OEToolkits 1.5.0COc1ccc(cc1OC2CCCC2)C3CC(=O)NC3
OpenEye OEToolkits 1.5.0COc1ccc(cc1OC2CCCC2)[C@H]3CC(=O)NC3
CACTVS 3.341COc1ccc(cc1OC2CCCC2)[CH]3CNC(=O)C3
ACDLabs 10.04O=C3NCC(c2cc(OC1CCCC1)c(OC)cc2)C3
FormulaC16 H21 N O3
NameROLIPRAM;
(4R)-[3-(CYCLOPENTYLOXY)-4-METHOXYPHENYL]-2-PYRROLIDINONE
ChEMBLCHEMBL430893
DrugBankDB04149
ZINCZINC000000004982
PDB chain1oyn Chain D Residue 509 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1oyn Three-dimensional structures of PDE4D in complex with roliprams and implication on inhibitor selectivity
Resolution2.0 Å
Binding residue
(original residue number in PDB)		Y159 N321 W332 T333 I336 M357 S368 Q369 F372
Binding residue
(residue number reindexed from 1)		Y81 N243 W254 T255 I258 M279 S290 Q291 F294
Annotation score1
Binding affinityMOAD: ic50=0.55uM
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
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Biological Process
External links
PDB RCSB:1oyn, PDBe:1oyn, PDBj:1oyn
PDBsum1oyn
PubMed12842049
UniProtQ08499|PDE4D_HUMAN 3',5'-cyclic-AMP phosphodiesterase 4D (Gene Name=PDE4D)

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