Structure of PDB 7cwf Chain A Binding Site BS02

Receptor Information
>7cwf 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 IDGJR
InChIInChI=1S/C13H11ClF2N6O/c14-13-20-11(17)10-12(21-13)22(6-19-10)4-7-3-8(1-2-18-7)23-5-9(15)16/h1-3,6,9H,4-5H2,(H2,17,20,21)
InChIKeySYPCZSDQCBMLSV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Nc1nc(Cl)nc2n(Cc3cc(OCC(F)F)ccn3)cnc12
OpenEye OEToolkits 2.0.7c1cnc(cc1OCC(F)F)Cn2cnc3c2nc(nc3N)Cl
FormulaC13 H11 Cl F2 N6 O
Name9-[[4-[2,2-bis(fluoranyl)ethoxy]pyridin-2-yl]methyl]-2-chloranyl-purin-6-amine
ChEMBLCHEMBL4757863
DrugBank
ZINC
PDB chain7cwf 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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PDB7cwf Rational Design of 2-Chloroadenine Derivatives as Highly Selective Phosphodiesterase 8A Inhibitors.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		Y555 M670 H673 V727 N729 I744 Y748 Q778 F781
Binding residue
(residue number reindexed from 1)		Y74 M189 H192 V246 N248 I263 Y267 Q297 F300
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:7cwf, PDBe:7cwf, PDBj:7cwf
PDBsum7cwf
PubMed33291877
UniProtO60658|PDE8A_HUMAN High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8A (Gene Name=PDE8A)

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