Structure of PDB 1xlz Chain B Binding Site BS02

Receptor Information
>1xlz Chain B (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 IDFIL
InChIInChI=1S/C15H20N2O4/c1-10(17-21-15(16)18)11-7-8-13(19-2)14(9-11)20-12-5-3-4-6-12/h7-9,12H,3-6H2,1-2H3,(H2,16,18)/b17-10+
InChIKeySTTRYQAGHGJXJJ-LICLKQGHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(=NOC(=O)N)c1ccc(c(c1)OC2CCCC2)OC
CACTVS 3.341COc1ccc(cc1OC2CCCC2)C(C)=NOC(N)=O
OpenEye OEToolkits 1.5.0C/C(=N\OC(=O)N)/c1ccc(c(c1)OC2CCCC2)OC
CACTVS 3.341COc1ccc(cc1OC2CCCC2)C(/C)=N/OC(N)=O
FormulaC15 H20 N2 O4
Name(1E)-1-[3-(CYCLOPENTYLOXY)-4-METHOXYPHENYL]ETHANONE O-(AMINOCARBONYL)OXIME;
FILAMINAST
ChEMBLCHEMBL590754
DrugBankDB02660
ZINCZINC000000000308
PDB chain1xlz Chain B Residue 1003 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1xlz Structural Basis for the Activity of Drugs that Inhibit Phosphodiesterases.
Resolution2.06 Å
Binding residue
(original residue number in PDB)		Y233 M347 N395 I410 F414 M431 S442 Q443 F446
Binding residue
(residue number reindexed from 1)		Y71 M185 N233 I248 F252 M269 S280 Q281 F284
Annotation score1
Binding affinityMOAD: ic50=0.96uM
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:1xlz, PDBe:1xlz, PDBj:1xlz
PDBsum1xlz
PubMed15576036
UniProtQ07343|PDE4B_HUMAN 3',5'-cyclic-AMP phosphodiesterase 4B (Gene Name=PDE4B)

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