Structure of PDB 7vtv Chain A Binding Site BS02

Receptor Information
>7vtv 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 ID7ZZ
InChIInChI=1S/C15H12ClF4N5O2/c16-14-23-12(21)11-13(24-14)25(6-22-11)4-7-1-8(26-5-10(17)18)3-9(2-7)27-15(19)20/h1-3,6,10,15H,4-5H2,(H2,21,23,24)
InChIKeyDEFIIWXSKZHELC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Nc1nc(Cl)nc2n(Cc3cc(OCC(F)F)cc(OC(F)F)c3)cnc12
OpenEye OEToolkits 2.0.7c1c(cc(cc1OCC(F)F)OC(F)F)Cn2cnc3c2nc(nc3N)Cl
FormulaC15 H12 Cl F4 N5 O2
Name2-chloro-9-(3-(2,2-difluoroethoxy)-5-(difluoromethoxy)benzyl)-9H-purin-6-amine
ChEMBL
DrugBank
ZINC
PDB chain7vtv Chain A Residue 903 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB7vtv Structure-Based Discovery of Orally Efficient PDE8 Inhibitors for the Treatment of Vascular Dementia
Resolution2.8 Å
Binding residue
(original residue number in PDB)		T668 E669 M670 H673 N729 I744 Y748 F767 Q778 F781 F785
Binding residue
(residue number reindexed from 1)		T187 E188 M189 H192 N248 I263 Y267 F286 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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7vtv, PDBe:7vtv, PDBj:7vtv
PDBsum7vtv
PubMed
UniProtO60658|PDE8A_HUMAN High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8A (Gene Name=PDE8A)

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