Structure of PDB 1xn0 Chain A Binding Site BS02

Receptor Information
>1xn0 Chain A (length=323) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EDHLAKELEDLNKWGLNIFNVAGYSHNRPLTCIMYAIFQERDLLKTFRIS
SDTFITYMMTLEDHYHSDVAYHNSLHAADVAQSTHVLLSTPALDAVFTDL
EILAAIFAAAIHDVDHPGVSNQFLINTNSELALMYNDESVLENHHLAVGF
KLLQEEHCDIFMNLTKKQRQTLRKMVIDMVLATDMSKHMSLLADLKTMVE
TKKVTSSGVLLLDNYTDRIQVLRNMVHCADLSNPTKSLELYRQWTDRIME
EFFQQGDKERERGMEISPMCDKHTASVEKSQVGFIDYIVHPLWETWADLV
QPDAQDILDTLEDNRNWYQSMIP
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 chain1xn0 Chain A Residue 1003 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1xn0 Structural Basis for the Activity of Drugs that Inhibit Phosphodiesterases.
Resolution2.31 Å
Binding residue
(original residue number in PDB)		Y233 H234 T407 I410 M411 F414 Q443 F446
Binding residue
(residue number reindexed from 1)		Y71 H72 T245 I248 M249 F252 Q281 F284
Annotation score1
Binding affinityMOAD: ic50=0.57uM
PDBbind-CN: -logKd/Ki=6.24,IC50=0.57uM
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:1xn0, PDBe:1xn0, PDBj:1xn0
PDBsum1xn0
PubMed15576036
UniProtQ07343|PDE4B_HUMAN 3',5'-cyclic-AMP phosphodiesterase 4B (Gene Name=PDE4B)

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