Structure of PDB 3g3n Chain A Binding Site BS01

Receptor Information
>3g3n Chain A (length=318) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DYNGQAKCMLEKVGNWNFDIFLFDRLTNGNSLVSLTFHLFSLHGLIEYFH
LDMMKLRRFLVMIQEDYHSQNPYHNAVHAADVTQAMHCYLKEPKLANSVT
PWDILLSLIAAATHDLDHPGVNQPFLIKTNHYLATLYKNTSVLENHHWRS
AVGLLRESGLFSHLPLESRQQMETQIGALILATDISRQNEYLSLFRSHLD
RGDLCLEDTRHRHLVLQMALKCADICNPCRTWELSKQWSEKVTEEFFHQG
DIEKKYHLGVSPLCDRHTESIANIQIGFMTYLVEPLFTEWARFSNTRLSQ
TMLGHVGLNKASWKGLQR
Ligand information
Ligand IDTC8
InChIInChI=1S/C15H10F2N2OS/c1-21-15-18-12-8-3-2-5-9(12)14(20)19(15)13-10(16)6-4-7-11(13)17/h2-8H,1H3
InChIKeyBFNBJSXMXXQLAW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CSC1=Nc2ccccc2C(=O)N1c3c(F)cccc3F
ACDLabs 10.04Fc3cccc(F)c3N1C(=O)c2c(N=C1SC)cccc2
OpenEye OEToolkits 1.5.0CSC1=Nc2ccccc2C(=O)N1c3c(cccc3F)F
FormulaC15 H10 F2 N2 O S
Name3-(2,6-difluorophenyl)-2-(methylthio)quinazolin-4(3H)-one;
3-(2,6-difluorophenyl)-2-(methylsulfanyl)quinazolin-4(3H)-one
ChEMBLCHEMBL1236215
DrugBankDB08602
ZINCZINC000039259369
PDB chain3g3n Chain A Residue 3 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3g3n Synthesis, structural analysis, and biological evaluation of thioxoquinazoline derivatives as phosphodiesterase 7 inhibitors
Resolution2.4 Å
Binding residue
(original residue number in PDB)		I323 I363 V380 F384 L401 F416
Binding residue
(residue number reindexed from 1)		I185 I225 V242 F246 L263 F278
Annotation score1
Binding affinityMOAD: ic50=0.51uM
PDBbind-CN: -logKd/Ki=6.29,IC50=0.51uM
BindingDB: IC50=510nM
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:3g3n, PDBe:3g3n, PDBj:3g3n
PDBsum3g3n
PubMed19350606
UniProtQ13946|PDE7A_HUMAN High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (Gene Name=PDE7A)

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