Structure of PDB 3uuo Chain B Binding Site BS01

Receptor Information
>3uuo Chain B (length=315) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFE
LEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERK
GLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQ
LEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSL
NLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMK
KLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKA
CRDNLSQWEKVIRGE
Ligand information
Ligand ID0CV
InChIInChI=1S/C17H21N5O/c1-10-8-12(23-3)9-13-15(10)19-17-14(11(2)20-21-17)16(13)22-6-4-18-5-7-22/h8-9,18H,4-7H2,1-3H3,(H,19,20,21)
InChIKeyLRBQTFPUUPFJQW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370COc1cc(C)c2nc3[nH]nc(C)c3c(N4CCNCC4)c2c1
ACDLabs 12.01n2c1c(cc(OC)cc1c(c3c2nnc3C)N4CCNCC4)C
OpenEye OEToolkits 1.7.6Cc1cc(cc2c1nc3c(c2N4CCNCC4)c(n[nH]3)C)OC
FormulaC17 H21 N5 O
Name6-methoxy-3,8-dimethyl-4-(piperazin-1-yl)-1H-pyrazolo[3,4-b]quinoline
ChEMBLCHEMBL1939782
DrugBank
ZINCZINC000073164532
PDB chain3uuo Chain B Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3uuo The discovery of potent, selective, and orally active pyrazoloquinolines as PDE10A inhibitors for the treatment of Schizophrenia.
Resolution2.11 Å
Binding residue
(original residue number in PDB)		Y524 L675 I692 F696 M713 G725 Q726 F729
Binding residue
(residue number reindexed from 1)		Y70 L221 I238 F242 M259 G271 Q272 F275
Annotation score1
Binding affinityMOAD: Ki=11nM
BindingDB: Ki=11nM,IC50=858nM
Enzymatic activity
Enzyme Commision number 3.1.4.17: 3',5'-cyclic-nucleotide 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:3uuo, PDBe:3uuo, PDBj:3uuo
PDBsum3uuo
PubMed22222034
UniProtQ9Y233|PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=PDE10A)

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