Structure of PDB 1udt Chain A Binding Site BS02

Receptor Information
>1udt Chain A (length=313) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TRELQSLAAAVVPSAQTLKITDFSFSDFELSDLETALCTIRMFTDLNLVQ
NFQMKHEVLCRWILSVKKNYRKNVAYHNWRHAFNTAQCMFAALKAGKIQN
KLTDLEILALLIAALSHDLDHRGVNNSYYCHSIMEHHHFDQCLMILNSPG
NQILSGLSIEEYKTTLKIIKQAILATDLALYIKRRGEFFELIRKNQFNLE
DPHQKELFLAMLMTACDLSAITKPWPIQQRIAELVATEFFDQGDRERKEL
NIEPTDLMNREKKNKIPSMQVGFIDAICLQLYEALTHVSEDCFPLLDGCR
KNRQKWQALAEQQ
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 chain1udt Chain A Residue 1000 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1udt Structure of the catalytic domain of human phosphodiesterase 5 with bound drug molecules
Resolution2.3 Å
Binding residue
(original residue number in PDB)		V782 A783 L804 M816 Q817 G819 F820
Binding residue
(residue number reindexed from 1)		V235 A236 L257 M269 Q270 G272 F273
Annotation score1
Binding affinityMOAD: Kd~0.5nM
PDBbind-CN: -logKd/Ki=9.30,Kd=0.5nM
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

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Molecular Function
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Biological Process
External links
PDB RCSB:1udt, PDBe:1udt, PDBj:1udt
PDBsum1udt
PubMed12955149
UniProtO76074|PDE5A_HUMAN cGMP-specific 3',5'-cyclic phosphodiesterase (Gene Name=PDE5A)

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