Structure of PDB 1xlx Chain A Binding Site BS02

Receptor Information
>1xlx 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 IDCIO
InChIInChI=1S/C20H25NO4/c1-24-17-7-6-15(12-18(17)25-16-4-2-3-5-16)20(13-21)10-8-14(9-11-20)19(22)23/h6-7,12,14,16H,2-5,8-11H2,1H3,(H,22,23)/t14-,20-
InChIKeyCFBUZOUXXHZCFB-OYOVHJISSA-N
SMILES
SoftwareSMILES
CACTVS 3.341COc1ccc(cc1OC2CCCC2)[C]3(CC[CH](CC3)C(O)=O)C#N
ACDLabs 10.04O=C(O)C3CCC(C#N)(c2cc(OC1CCCC1)c(OC)cc2)CC3
OpenEye OEToolkits 1.5.0COc1ccc(cc1OC2CCCC2)C3(CCC(CC3)C(=O)O)C#N
CACTVS 3.341COc1ccc(cc1OC2CCCC2)[C@]3(CC[C@@H](CC3)C(O)=O)C#N
FormulaC20 H25 N O4
NameCILOMILAST;
CIS-4-CYANO-4-[3-(CYCLOPENTYLOXY)-4-METHOXYPHENYL]CYCLOHEXANECARBOXYLIC ACID
ChEMBLCHEMBL511115
DrugBankDB03849
ZINCZINC000100042108
PDB chain1xlx Chain A Residue 101 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1xlx Structural Basis for the Activity of Drugs that Inhibit Phosphodiesterases.
Resolution2.19 Å
Binding residue
(original residue number in PDB)		M347 I410 M411 S442 Q443 F446
Binding residue
(residue number reindexed from 1)		M185 I248 M249 S280 Q281 F284
Annotation score1
Binding affinityMOAD: ic50=0.025uM
PDBbind-CN: -logKd/Ki=7.60,IC50=0.025uM
BindingDB: IC50=100nM,Ki=38nM
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:1xlx, PDBe:1xlx, PDBj:1xlx
PDBsum1xlx
PubMed15576036
UniProtQ07343|PDE4B_HUMAN 3',5'-cyclic-AMP phosphodiesterase 4B (Gene Name=PDE4B)

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