Structure of PDB 3uuo Chain A Binding Site BS01

Receptor Information
>3uuo Chain A (length=305) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMS
VKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHD
LDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTL
SSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDR
VIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMM
DRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEK
VIRGE
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 A 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)		L675 I692 F696 Q726 F729
Binding residue
(residue number reindexed from 1)		L211 I228 F232 Q262 F265
Annotation score1
Binding affinityMOAD: Ki=11nM
PDBbind-CN: -logKd/Ki=7.96,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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