Structure of PDB 8w4s Chain A Binding Site BS02

Receptor Information
>8w4s Chain A (length=290) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ETRELQSLAAAVVPSAQTLKITDFSFSDFELSDLETALCTIRMFTDLNLV
QNFQMKHEVLCRWILSVKKNYRKNVAYHNWRHAFNTAQCMFAALKAGKIQ
NKLTDLEILALLIAALSHDLDHRGVNNSSIMEHHHFDQCLMILNSPGNQI
LSGLSIEEYKTTLKIIKQAILATDLALYIKRRGEFFELIRKNQFNLEDPH
QKELFLAMLMTACDLSAITKPWPIQQRIAELVATEFFDQKNKIPSMQVGF
IDAICLQLYEALTHVSEDCFPLLDGCRKNRQKWQALAEQQ
Ligand information
Ligand IDAJR
InChIInChI=1S/C20H28N6O3/c1-14(2)26-13-22-17-18(21-12-15-4-6-16(29-3)7-5-15)23-20(24-19(17)26)25(8-10-27)9-11-28/h4-7,13-14,27-28H,8-12H2,1-3H3,(H,21,23,24)
InChIKeyNQVIIUBWMBHLOZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1ccc(CNc2nc(nc3n(cnc23)C(C)C)N(CCO)CCO)cc1
OpenEye OEToolkits 2.0.6CC(C)n1cnc2c1nc(nc2NCc3ccc(cc3)OC)N(CCO)CCO
ACDLabs 12.01n2c(N(CCO)CCO)nc1c(ncn1C(C)C)c2NCc3ccc(cc3)OC
FormulaC20 H28 N6 O3
Name2,2'-{[6-{[(4-methoxyphenyl)methyl]amino}-9-(propan-2-yl)-9H-purin-2-yl]azanediyl}di(ethan-1-ol)
ChEMBLCHEMBL80713
DrugBank
ZINCZINC000001487345
PDB chain8w4s 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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PDB8w4s Drug repurposing and structure-based discovery of new PDE4 and PDE5 inhibitors.
Resolution1.848 Å
Binding residue
(original residue number in PDB)		Y612 L765 A779 F786 F787 I813 Q817 F820
Binding residue
(residue number reindexed from 1)		Y77 L215 A229 F236 F237 I243 Q247 F250
Annotation score1
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:8w4s, PDBe:8w4s, PDBj:8w4s
PDBsum8w4s
PubMed37918035
UniProtO76074|PDE5A_HUMAN cGMP-specific 3',5'-cyclic phosphodiesterase (Gene Name=PDE5A)

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