Structure of PDB 4qge Chain A Binding Site BS01

Receptor Information
>4qge Chain A (length=322) Species: 9598 (Pan troglodytes) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KYLLSPETIEALRKPTFDVWLWEPNEMLSCLEHMYHDLGLVRDFSINPVT
LRRWLFCVHDNYRNNPFHNFRHCFCVAQMMYSMVWLCSLQEKFSQTDILI
LMTAAICHDLDHPGYNNTYQINARTELAVRYNDISPLENHHCAVAFQILA
EPECNIFSNIPPDGFKQIRQGMITLILATDMARHAEIMDSFKEKMENFDY
SNEEHMTLLKMILIKCCDISNEVRPMEVAEPWVDCLLEEYFMQSDREKSE
GLPVAPFMDRDKVTKATAQIGFIKFVLIPMFETVTKLFPMVEEIMLQPLW
ESRDRYEELKRIDDAMKELQKK
Ligand information
Ligand ID35O
InChIInChI=1S/C20H24N6O3/c1-12(18(27)23-13-7-9-15(29-2)10-8-13)22-20-24-17-16(19(28)25-20)11-21-26(17)14-5-3-4-6-14/h7-12,14H,3-6H2,1-2H3,(H,23,27)(H2,22,24,25,28)/t12-/m1/s1
InChIKeyUBBCZBKJYNXHGT-GFCCVEGCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6C[C@H](C(=O)Nc1ccc(cc1)OC)NC2=NC(=O)c3cnn(c3N2)C4CCCC4
CACTVS 3.385COc1ccc(NC(=O)[C@@H](C)NC2=NC(=O)c3cnn(C4CCCC4)c3N2)cc1
CACTVS 3.385COc1ccc(NC(=O)[CH](C)NC2=NC(=O)c3cnn(C4CCCC4)c3N2)cc1
ACDLabs 12.01O=C(Nc1ccc(OC)cc1)C(NC2=NC(=O)c3c(N2)n(nc3)C4CCCC4)C
OpenEye OEToolkits 1.7.6CC(C(=O)Nc1ccc(cc1)OC)NC2=NC(=O)c3cnn(c3N2)C4CCCC4
FormulaC20 H24 N6 O3
NameN~2~-(1-cyclopentyl-4-oxo-4,7-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl)-N-(4-methoxyphenyl)-D-alaninamide
ChEMBLCHEMBL3360415
DrugBank
ZINCZINC000263621080
PDB chain4qge Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4qge Discovery of a Phosphodiesterase 9A Inhibitor as a Potential Hypoglycemic Agent.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		M365 L420 Y424 A452 Q453 F456
Binding residue
(residue number reindexed from 1)		M181 L236 Y240 A268 Q269 F272
Annotation score1
Binding affinityMOAD: Ki=0.5nM
PDBbind-CN: -logKd/Ki=9.30,Ki=0.5nM
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:0004115 3',5'-cyclic-AMP phosphodiesterase activity
GO:0004117 calmodulin-activated dual specificity 3',5'-cyclic-GMP, 3',5'-cyclic-AMP phosphodiesterase activity
GO:0008081 phosphoric diester hydrolase activity
GO:0016787 hydrolase activity
GO:0046872 metal ion binding
GO:0047555 3',5'-cyclic-GMP phosphodiesterase activity
GO:0048101 calmodulin-activated 3',5'-cyclic-GMP phosphodiesterase activity
Biological Process
GO:0007165 signal transduction
GO:0010613 positive regulation of cardiac muscle hypertrophy
GO:0019933 cAMP-mediated signaling
GO:0046068 cGMP metabolic process
GO:0046069 cGMP catabolic process
Cellular Component
GO:0005737 cytoplasm
GO:0005783 endoplasmic reticulum
GO:0005794 Golgi apparatus
GO:0005886 plasma membrane
GO:0032587 ruffle membrane
GO:0042383 sarcolemma
GO:0042995 cell projection
GO:0048471 perinuclear region of cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4qge, PDBe:4qge, PDBj:4qge
PDBsum4qge
PubMed25432025
UniProtH2QL32|PDE9A_PANTR High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (Gene Name=PDE9A)

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