Structure of PDB 1xoz Chain A Binding Site BS02

Receptor Information
>1xoz Chain A (length=326) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EEETRELQSLAAAVVPSAQTLKITDFSFSDFELSDLETALCTIRMFTDLN
LVQNFQMKHEVLCRWILSVKKNYRKNVAYHNWRHAFNTAQCMFAALKAGK
IQNKLTDLEILALLIAALSHDLDHPGVSNQFLINTNSELALMYNDESVLE
HHHFDQCLMILNSPGNQILSGLSIEEYKTTLKIIKQAILATDLALYIKRR
GEFFELIRKNQFNLEDPHQKELFLAMLMTACDLSAITKPWPIQQRIAELV
ATEFFDQGDRERKELNIEPTDLMNREKKNKIPSMQVGFIDAICLQLYEAL
THVSEDCFPLLDGCRKNRQKWQALAE
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 chain1xoz Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1xoz Structural Basis for the Activity of Drugs that Inhibit Phosphodiesterases.
Resolution1.37 Å
Binding residue
(original residue number in PDB)		A767 Q775 V782 F786 L804 M816 Q817 F820
Binding residue
(residue number reindexed from 1)		A235 Q243 V250 F254 L272 M284 Q285 F288
Annotation score1
Binding affinityMOAD: ic50=0.0012uM
PDBbind-CN: -logKd/Ki=8.92,IC50=1.2nM
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:1xoz, PDBe:1xoz, PDBj:1xoz
PDBsum1xoz
PubMed15576036
UniProtO76074|PDE5A_HUMAN cGMP-specific 3',5'-cyclic phosphodiesterase (Gene Name=PDE5A)

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