Structure of PDB 1xom Chain B Binding Site BS02

Receptor Information
>1xom Chain B (length=321) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QEDVLAKELEDVNKWGLHVFRIAELSGNRPLTVIMHTIFQERDLLKTFKI
PVDTLITYLMTLEDHYHADVAYHNNIHAADVVQSTHVLLSTPALEAVFTD
LEILAAIFASAIHDVDHPGVSNQFLINTNSELALMYNDSSVLENHHLAVG
FKLLQEENCDIFQNLTKKQRQSLRKMVIDIVLATDMSKHMNLLADLKTMV
ETKKVTVLLLDNYSDRIQVLQNMVHCADLSNPTKPLQLYRQWTDRIMEEF
FRQGDRERERGMEISPMCDKHNASVEKSQVGFIDYIVHPLWETWADLVHP
DAQDILDTLEDNREWYQSTIP
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 chain1xom Chain B Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1xom Structural Basis for the Activity of Drugs that Inhibit Phosphodiesterases.
Resolution1.55 Å
Binding residue
(original residue number in PDB)		M273 I336 M337 F340 M357 Q369 F372
Binding residue
(residue number reindexed from 1)		M186 I246 M247 F250 M267 Q279 F282
Annotation score1
Binding affinityMOAD: ic50=0.011uM
BindingDB: IC50=11nM
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:1xom, PDBe:1xom, PDBj:1xom
PDBsum1xom
PubMed15576036
UniProtQ08499|PDE4D_HUMAN 3',5'-cyclic-AMP phosphodiesterase 4D (Gene Name=PDE4D)

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