Structure of PDB 1xos Chain A Binding Site BS02

Receptor Information
>1xos Chain A (length=322) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NEDHLAKELEDLNKWGLNIFNVAGYSHNRPLTCIMYAIFQERDLLKTFRI
SSDTFITYMMTLEDHYHSDVAYHNSLHAADVAQSTHVLLSTPALDAVFTD
LEILAAIFAAAIHDVDHPGVSNQFLINTNSELALMYNDESVLENHHLAVG
FKLLQEEHCDIFMNLTKKQRQTLRKMVIDMVLATDMSKHMSLLADLKTMV
ETKKVTGVLLLDNYTDRIQVLRNMVHCADLSNPTKSLELYRQWTDRIMEE
FFQQGDKERERGMEISPMCDKHTASVEKSQVGFIDYIVHPLWETWADLVQ
PDAQDILDTLEDNRNWYQSMIP
Ligand information
Ligand IDVIA
InChIInChI=1S/C22H30N6O4S/c1-5-7-17-19-20(27(4)25-17)22(29)24-21(23-19)16-14-15(8-9-18(16)32-6-2)33(30,31)28-12-10-26(3)11-13-28/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,29)
InChIKeyBNRNXUUZRGQAQC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=S(=O)(N1CCN(C)CC1)c4cc(C2=Nc3c(C(=O)N2)n(nc3CCC)C)c(OCC)cc4
OpenEye OEToolkits 1.5.0CCCc1c2c(n(n1)C)C(=O)NC(=N2)c3cc(ccc3OCC)S(=O)(=O)N4CCN(CC4)C
CACTVS 3.341CCCc1nn(C)c2C(=O)NC(=Nc12)c3cc(ccc3OCC)[S](=O)(=O)N4CCN(C)CC4
FormulaC22 H30 N6 O4 S
Name5-{2-ETHOXY-5-[(4-METHYLPIPERAZIN-1-YL)SULFONYL]PHENYL}-1-METHYL-3-PROPYL-1H,6H,7H-PYRAZOLO[4,3-D]PYRIMIDIN-7-ONE;
SILDENAFIL;
VIAGRA
ChEMBLCHEMBL192
DrugBankDB00203
ZINCZINC000019796168
PDB chain1xos Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1xos Structural Basis for the Activity of Drugs that Inhibit Phosphodiesterases.
Resolution2.28 Å
Binding residue
(original residue number in PDB)		M347 N395 I410 S429 M431 C432 Q443 F446
Binding residue
(residue number reindexed from 1)		M186 N232 I247 S266 M268 C269 Q280 F283
Annotation score1
Binding affinityMOAD: ic50=20uM
PDBbind-CN: -logKd/Ki=4.70,IC50=20uM
BindingDB: IC50=20000nM
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
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Biological Process
External links
PDB RCSB:1xos, PDBe:1xos, PDBj:1xos
PDBsum1xos
PubMed15576036
UniProtQ07343|PDE4B_HUMAN 3',5'-cyclic-AMP phosphodiesterase 4B (Gene Name=PDE4B)

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