Structure of PDB 7vsl Chain A Binding Site BS02

Receptor Information
>7vsl Chain A (length=338) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DDVPPRIARAMENEEYWDFDIFELEAATHNRPLIYLGLKMFARFGICEFL
HCSESTLRSWLQIIEANYHSSNPYHNSTHSADVLHATAYFLSKERIKETL
DPIDEVAALIAATIHDVDHPGRTNSFLCNAGSELAILYNDTAVLESHHAA
LAFQLTTGDDKCNIFKNMERNDYRTLRQGIIDMVLATEMTKHFEHVNKFV
NSINKPLATLEENGETDKNQEVINTMLRTPENRTLIKRMLIKCADVSNPC
RPLQYCIEWAARISEEYFSQTDEEKQQGLPVVMPVFDRNTCSIPKSQISF
IDYFITDMFDAWDAFVDLPDLMQHLDNNFKYWKGLDEM
Ligand information
Ligand ID7XI
InChIInChI=1S/C14H12ClF2N5O/c15-14-20-12(18)11-13(21-14)22(7-19-11)5-8-2-1-3-9(4-8)23-6-10(16)17/h1-4,7,10H,5-6H2,(H2,18,20,21)
InChIKeySGWRECBGDPUACK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Nc1nc(Cl)nc2n(Cc3cccc(OCC(F)F)c3)cnc12
OpenEye OEToolkits 2.0.7c1cc(cc(c1)OCC(F)F)Cn2cnc3c2nc(nc3N)Cl
FormulaC14 H12 Cl F2 N5 O
Name2-chloro-9-(3-(2,2-difluoroethoxy)benzyl)-9H-purin-6-amine
ChEMBL
DrugBank
ZINC
PDB chain7vsl 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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PDB7vsl Structure-Based Discovery of Orally Efficient PDE8 Inhibitors for the Treatment of Vascular Dementia
Resolution2.50007 Å
Binding residue
(original residue number in PDB)		Y555 H673 V727 N729 I744 Y748 Q778 F781 F785
Binding residue
(residue number reindexed from 1)		Y74 H192 V246 N248 I263 Y267 Q297 F300 F304
Annotation score1
Enzymatic activity
Enzyme Commision number 3.1.4.53: 3',5'-cyclic-AMP 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:7vsl, PDBe:7vsl, PDBj:7vsl
PDBsum7vsl
PubMed
UniProtO60658|PDE8A_HUMAN High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8A (Gene Name=PDE8A)

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