Structure of PDB 4oew Chain A Binding Site BS02

Receptor Information
>4oew Chain A (length=289) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TRELQSLAAAVVPSAQTLKITDFSFSDFELSDLETALCTIRMFTDLNLVQ
NFQMKHEVLCRWILSVKKNYRKNVAYHNWRHAFNTAQCMFAALKAGKIQN
KLTDLEILALLIAALSHDLDHRGVNNSIMEHHHFDQCLMILNSPGNQILS
GLSIEEYKTTLKIIKQAILATDLALYIKRRGEFFELIRKNQFNLEDPHQK
ELFLAMLMTACDLSAITKPWPIQQRIAELVATEFFDQGKNKIPSMQVGFI
DAICLQLYEALTHVSEDCFPLLDGCRKNRQKWQALAEQQ
Ligand information
Ligand ID5IO
InChIInChI=1S/C20H27IN4O4S/c1-4-12-29-17-7-6-14(30(27,28)25-10-8-24(3)9-11-25)13-15(17)19-22-16(5-2)18(21)20(26)23-19/h6-7,13H,4-5,8-12H2,1-3H3,(H,22,23,26)
InChIKeyCLYYLXSJJMHCHN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=S(=O)(c2cc(C1=NC(=C(I)C(=O)N1)CC)c(OCCC)cc2)N3CCN(C)CC3
OpenEye OEToolkits 1.7.2CCCOc1ccc(cc1C2=NC(=C(C(=O)N2)I)CC)S(=O)(=O)N3CCN(CC3)C
CACTVS 3.370CCCOc1ccc(cc1C2=NC(=C(I)C(=O)N2)CC)[S](=O)(=O)N3CCN(C)CC3
FormulaC20 H27 I N4 O4 S
Name6-ethyl-5-iodo-2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}pyrimidin-4(3H)-one
ChEMBLCHEMBL1915520
DrugBank
ZINCZINC000073160207
PDB chain4oew Chain A Residue 903 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4oew Thermodynamic and structural characterization of halogen bonding in protein-ligand interactions: a case study of PDE5 and its inhibitors.
Resolution2.44 Å
Binding residue
(original residue number in PDB)		A779 V782 A783 F786 Q817 F820
Binding residue
(residue number reindexed from 1)		A227 V230 A231 F234 Q246 F249
Annotation score1
Binding affinityMOAD: Kd=0.000000064M
PDBbind-CN: -logKd/Ki=6.82,Kd=152nM
BindingDB: Kd=150nM
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:4oew, PDBe:4oew, PDBj:4oew
PDBsum4oew
PubMed24702184
UniProtO76074|PDE5A_HUMAN cGMP-specific 3',5'-cyclic phosphodiesterase (Gene Name=PDE5A)

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