Structure of PDB 1uho Chain A Binding Site BS02

Receptor Information
>1uho 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 IDVDN
InChIInChI=1S/C23H32N6O4S/c1-5-8-20-24-16(4)21-23(30)25-22(26-29(20)21)18-15-17(9-10-19(18)33-7-3)34(31,32)28-13-11-27(6-2)12-14-28/h9-10,15H,5-8,11-14H2,1-4H3,(H,25,26,30)
InChIKeySECKRCOLJRRGGV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCc1nc(c2n1NC(=NC2=O)c3cc(ccc3OCC)S(=O)(=O)N4CCN(CC4)CC)C
CACTVS 3.341CCCc1nc(C)c2n1NC(=NC2=O)c3cc(ccc3OCC)[S](=O)(=O)N4CCN(CC)CC4
ACDLabs 10.04O=C2N=C(Nn1c(nc(c12)C)CCC)c3cc(ccc3OCC)S(=O)(=O)N4CCN(CC)CC4
FormulaC23 H32 N6 O4 S
Name2-{2-ETHOXY-5-[(4-ETHYLPIPERAZIN-1-YL)SULFONYL]PHENYL}-5-METHYL-7-PROPYLIMIDAZO[5,1-F][1,2,4]TRIAZIN-4(1H)-ONE;
VARDENAFIL, LEVITRA
ChEMBLCHEMBL1520
DrugBankDB00862
ZINCZINC000018324776
PDB chain1uho 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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PDB1uho Structure of the catalytic domain of human phosphodiesterase 5 with bound drug molecules
Resolution2.5 Å
Binding residue
(original residue number in PDB)		H613 Y664 L804 M816 Q817 G819 F820
Binding residue
(residue number reindexed from 1)		H77 Y128 L257 M269 Q270 G272 F273
Annotation score1
Binding affinityMOAD: Kd~0.6nM
PDBbind-CN: -logKd/Ki=9.22,Kd=0.6nM
BindingDB: IC50=0.890000nM,Ki=1nM
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:1uho, PDBe:1uho, PDBj:1uho
PDBsum1uho
PubMed12955149
UniProtO76074|PDE5A_HUMAN cGMP-specific 3',5'-cyclic phosphodiesterase (Gene Name=PDE5A)

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