Structure of PDB 3k3h Chain B Binding Site BS02

Receptor Information
>3k3h Chain B (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 B 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 M365 L420 Y424 Q453 F456
Binding residue
(residue number reindexed from 1)		H67 M180 L235 Y239 Q268 F271
Annotation score1
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
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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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