Structure of PDB 4oex Chain A Binding Site BS01

Receptor Information
>4oex Chain A (length=297) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MEETRELQSLAAAVVPSAQTLKITDFSFSDFELSDLETALCTIRMFTDLN
LVQNFQMKHEVLCRWILSVKKNYRKNVAYHNWRHAFNTAQCMFAALKAGK
IQNKLTDLEILALLIAALSHDLDHRGVNNSYIQRSIMEHHHFDQCLMILN
SPGNQILSGLSIEEYKTTLKIIKQAILATDLALYIKRRGEFFELIRKNQF
NLEDPHQKELFLAMLMTACDLSAITKPWPIQQRIAELVATEFFDQGKNKI
PSMQVGFIDAICLQLYEALTHVSEDCFPLLDGCRKNRQKWQALAEQQ
Ligand information
Ligand ID5EO
InChIInChI=1S/C20H28N4O4S/c1-4-12-28-18-7-6-16(29(26,27)24-10-8-23(3)9-11-24)14-17(18)20-21-15(5-2)13-19(25)22-20/h6-7,13-14H,4-5,8-12H2,1-3H3,(H,21,22,25)
InChIKeyAFKWCGKAOQNLTO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2CCCOc1ccc(cc1C2=NC(=CC(=O)N2)CC)S(=O)(=O)N3CCN(CC3)C
CACTVS 3.370CCCOc1ccc(cc1C2=NC(=CC(=O)N2)CC)[S](=O)(=O)N3CCN(C)CC3
ACDLabs 12.01O=S(=O)(c2cc(C1=NC(=CC(=O)N1)CC)c(OCCC)cc2)N3CCN(C)CC3
FormulaC20 H28 N4 O4 S
Name6-ethyl-2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}pyrimidin-4(3H)-one
ChEMBLCHEMBL1915516
DrugBank
ZINCZINC000073196382
PDB chain4oex Chain A Residue 901 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4oex Thermodynamic and structural characterization of halogen bonding in protein-ligand interactions: a case study of PDE5 and its inhibitors.
Resolution2.14 Å
Binding residue
(original residue number in PDB)		V782 F786 M816 Q817 F820
Binding residue
(residue number reindexed from 1)		V238 F242 M253 Q254 F257
Annotation score1
Binding affinityMOAD: Kd=0.000000064M
PDBbind-CN: -logKd/Ki=5.84,Kd=1.45uM
BindingDB: Kd=1500nM
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
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Biological Process
External links
PDB RCSB:4oex, PDBe:4oex, PDBj:4oex
PDBsum4oex
PubMed24702184
UniProtO76074|PDE5A_HUMAN cGMP-specific 3',5'-cyclic phosphodiesterase (Gene Name=PDE5A)

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