Structure of PDB 3k3e Chain B Binding Site BS02

Receptor Information
>3k3e Chain B (length=319) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LLSPETIEALRKPTFDVWLWEPNEMLSCLEHMYHDLGLVRDFSINPVTLR
RWLFCVHDNYRNNPFHNFRHCFCVAQMMYSMVWLCSLQEKFSQTDILILM
TAAICHDLDHPGYNNTYQINARTELAVRYNDISPLENHHCAVAFQILAEP
ECNIFSNIPPDGFKQIRQGMITLILATDMARHAEIMDSFKEKMENFDYSN
EEHMTLLKMILIKCCDISNEVRPMEVAEPWVDCLLEEYFMQSDREKSEGL
PVAPFMDRDKVTKATAQIGFIKFVLIPMFETVTKLFPMVEEIMLQPLWES
RDRYEELKRIDDAMKELQK
Ligand information
Ligand IDPDB
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-/m1/s1
InChIKeyFFPXPXOAFQCNBS-MRVPVSSYSA-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 3.385C[CH](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
FormulaC15 H12 Cl F3 N4 O
Name1-(2-chlorophenyl)-6-[(2R)-3,3,3-trifluoro-2-methylpropyl]-1,7-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
ChEMBLCHEMBL1513993
DrugBank
ZINCZINC000013829341
PDB chain3k3e 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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PDB3k3e Insight into Binding of Phosphodiesterase-9A Selective Inhibitors by Crystal Structures and Mutagenesis
Resolution2.7 Å
Binding residue
(original residue number in PDB)		H252 M365 I403 L420 L421 Y424 Q453 F456
Binding residue
(residue number reindexed from 1)		H66 M179 I217 L234 L235 Y238 Q267 F270
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

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Molecular Function
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Biological Process
External links
PDB RCSB:3k3e, PDBe:3k3e, PDBj:3k3e
PDBsum3k3e
PubMed20121115
UniProtO76083|PDE9A_HUMAN High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (Gene Name=PDE9A)

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