Structure of PDB 1udu Chain A Binding Site BS02

Receptor Information
>1udu 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 IDCIA
InChIInChI=1S/C22H19N3O4/c1-24-10-19(26)25-16(22(24)27)9-14-13-4-2-3-5-15(13)23-20(14)21(25)12-6-7-17-18(8-12)29-11-28-17/h2-8,16,21,23H,9-11H2,1H3/t16-,21-/m1/s1
InChIKeyWOXKDUGGOYFFRN-IIBYNOLFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CN1CC(=O)N2[C@@H](C1=O)Cc3c4ccccc4[nH]c3[C@H]2c5ccc6c(c5)OCO6
CACTVS 3.341CN1CC(=O)N2[C@H](Cc3c([nH]c4ccccc34)[C@H]2c5ccc6OCOc6c5)C1=O
OpenEye OEToolkits 1.5.0CN1CC(=O)N2C(C1=O)Cc3c4ccccc4[nH]c3C2c5ccc6c(c5)OCO6
CACTVS 3.341CN1CC(=O)N2[CH](Cc3c([nH]c4ccccc34)[CH]2c5ccc6OCOc6c5)C1=O
ACDLabs 10.04O=C1N(C)CC(=O)N6C1Cc3c2ccccc2nc3C6c4ccc5OCOc5c4
FormulaC22 H19 N3 O4
Name6-BENZO[1,3]DIOXOL-5-YL-2-METHYL-2,3,6,7,12,12A-HEXAHYDRO-PYRAZINO[1',2':1,6]PYRIDO[3,4-B]INDOLE-1,4-DIONE;
TADALAFIL;
CIALIS
ChEMBLCHEMBL779
DrugBankDB00820
ZINCZINC000003993855
PDB chain1udu Chain A Residue 1003 [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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PDB1udu Structure of the catalytic domain of human phosphodiesterase 5 with bound drug molecules
Resolution2.83 Å
Binding residue
(original residue number in PDB)		Y612 S663 V782 A783 F786 L804 M816 Q817 F820
Binding residue
(residue number reindexed from 1)		Y76 S127 V235 A236 F239 L257 M269 Q270 F273
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=9.05,Kd=0.9nM
BindingDB: IC50=4nM,Ki=10nM
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:1udu, PDBe:1udu, PDBj:1udu
PDBsum1udu
PubMed12955149
UniProtO76074|PDE5A_HUMAN cGMP-specific 3',5'-cyclic phosphodiesterase (Gene Name=PDE5A)

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