Structure of PDB 4x0f Chain B Binding Site BS02

Receptor Information
>4x0f Chain B (length=414) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TPFAQVLASLRSVRNNFTIESYQKLAMETLEELDWALDQLETIQTYRSVS
EMASNKFKRMLNRELTHLSEMSRCGNQVSEYISNTFLDTENEDHLAKELE
DLNKWGLNIFNVAGYSHNRPLTAIMYAIFQERDLLKTFRISSDTFITYMM
TLEDHYHSDVAYHNSLHAADVAQSTHVLLSTPALDAVFTDLEILAAIFAA
AIHDVDHPGVSNQFLINTNSELALMYNDESVLENHHLAVGFKLLQEEHAD
IFMNLTKKQRQTLRKMVIDMVLATDMSKHMSLLADLKTMVETKKVTSSGV
LLLDNYTDRIQVLRNMVHAADLSNPTKSLELYRQWTDRIMEEFFQQGDKE
RERGMEISPMADKHTACVEKSQVGFIDYIVHPLWETWADLVQPDAQDILD
TLEDNRNWYQAMIP
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 chain4x0f Chain B Residue 803 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4x0f Engineered stabilization and structural analysis of the autoinhibited conformation of PDE4.
Resolution3.22 Å
Binding residue
(original residue number in PDB)		Y405 T579 I582 M583 F586 Q615 F618
Binding residue
(residue number reindexed from 1)		Y162 T336 I339 M340 F343 Q372 F375
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.00,Kd=101nM
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:4x0f, PDBe:4x0f, PDBj:4x0f
PDBsum4x0f
PubMed25775568
UniProtQ07343|PDE4B_HUMAN 3',5'-cyclic-AMP phosphodiesterase 4B (Gene Name=PDE4B)

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