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Structure of PDB 2h42 Chain C Binding Site BS03

Receptor Information
>2h42 Chain C (length=317) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EETRELQSLAAAVVPSAQTLKITDFSFSDFELSDLETALCTIRMFTDLNL
VQNFQMKHEVLCRWILSVKKNYRKNVAYHNWRHAFNTAQCMFAALKAGKI
QNKLTDLEILALLIAALSHDLDHRGVNNSYIQRCHSIMEHHHFDQCLMIL
NSPGNQILSGLSIEEYKTTLKIIKQAILATDLALYIKRRGEFFELIRKNQ
FNLEDPHQKELFLAMLMTACDLSAITKPWPIQQRIAELVATEFFDQGDRE
RKELNIEPTDLMNREKKNKIPSMQVGFIDAICLQLYEALTHVSEDCFPLL
DGCRKNRQKWQALAEQQ
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 chain2h42 Chain C Residue 903 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB2h42 Multiple Conformations of Phosphodiesterase-5: Implications for enzyme function and drug development
Resolution2.3 Å
Binding residue
(original residue number in PDB)		Y664 I665 F786 L804 Q817 F820
Binding residue
(residue number reindexed from 1)		Y130 I131 F243 L261 Q274 F277
Annotation score1
Binding affinityMOAD: ic50=2.4nM
BindingDB: IC50=2.2nM,Ki=1.9nM,EC50=8.7nM
Enzymatic activity
Enzyme Commision number 3.1.4.35: 3',5'-cyclic-GMP 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:2h42, PDBe:2h42, PDBj:2h42
PDBsum2h42
PubMed16735511
UniProtO76074|PDE5A_HUMAN cGMP-specific 3',5'-cyclic phosphodiesterase (Gene Name=PDE5A)

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