Structure of PDB 3k3h Chain A Binding Site BS02

Receptor Information
>3k3h Chain A (length=320) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YLLSPETIEALRKPTFDVWLWEPNEMLSCLEHMYHDLGLVRDFSINPVTL
RRWLFCVHDNYRNNPFHNFRHCFCVAQMMYSMVWLCSLQEKFSQTDILIL
MTAAICHDLDHPGYNNTYQINARTELAVRYNDISPLENHHCAVAFQILAE
PECNIFSNIPPDGFKQIRQGMITLILATDMARHAEIMDSFKEKMENFDYS
NEEHMTLLKMILIKCCDISNEVRPMEVAEPWVDCLLEEYFMQSDREKSEG
LPVAPFMDRDKVTKATAQIGFIKFVLIPMFETVTKLFPMVEEIMLQPLWE
SRDRYEELKRIDDAMKELQK
Ligand information
Ligand IDBYE
InChIInChI=1S/C15H12ClF3N4O/c1-8(15(17,18)19)6-12-21-13-9(14(24)22-12)7-20-23(13)11-5-3-2-4-10(11)16/h2-5,7-8H,6H2,1H3,(H,21,22,24)/t8-/m0/s1
InChIKeyFFPXPXOAFQCNBS-QMMMGPOBSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01FC(F)(F)C(C)CC1=NC(=O)c2c(N1)n(nc2)c3ccccc3Cl
OpenEye OEToolkits 1.7.6CC(CC1=NC(=O)c2cnn(c2N1)c3ccccc3Cl)C(F)(F)F
CACTVS 3.385
OpenEye OEToolkits 1.7.6		C[C@@H](CC1=NC(=O)c2cnn(c2N1)c3ccccc3Cl)C(F)(F)F
CACTVS 3.385C[CH](CC1=NC(=O)c2cnn(c2N1)c3ccccc3Cl)C(F)(F)F
FormulaC15 H12 Cl F3 N4 O
Name1-(2-chlorophenyl)-6-[(2S)-3,3,3-trifluoro-2-methylpropyl]-1,7-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
ChEMBLCHEMBL4636079
DrugBank
ZINCZINC000038330738
PDB chain3k3h Chain A Residue 600 [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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PDB3k3h Insight into Binding of Phosphodiesterase-9A Selective Inhibitors by Crystal Structures and Mutagenesis
Resolution2.5 Å
Binding residue
(original residue number in PDB)		H252 L420 Y424 F441 Q453 F456
Binding residue
(residue number reindexed from 1)		H67 L235 Y239 F256 Q268 F271
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.06,IC50=88nM
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
View graph for
Biological Process
External links
PDB RCSB:3k3h, PDBe:3k3h, PDBj:3k3h
PDBsum3k3h
PubMed20121115
UniProtO76083|PDE9A_HUMAN High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (Gene Name=PDE9A)

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