Structure of PDB 3ui7 Chain A Binding Site BS01

Receptor Information
>3ui7 Chain A (length=315) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
WQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFEL
EKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKG
LLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQL
EGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLN
LNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKK
LGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKAC
RDNLSQWEKVIRGEE
Ligand information
Ligand IDC1L
InChIInChI=1S/C18H22N4O2/c1-11-8-13(23-3)9-14-15(10-22-4-6-24-7-5-22)16-12(2)20-21-18(16)19-17(11)14/h8-9H,4-7,10H2,1-3H3,(H,19,20,21)
InChIKeyUBGXXNXAPLUDQK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370COc1cc(C)c2nc3[nH]nc(C)c3c(CN4CCOCC4)c2c1
OpenEye OEToolkits 1.7.6Cc1cc(cc2c1nc3c(c2CN4CCOCC4)c(n[nH]3)C)OC
ACDLabs 12.01O(c2cc1c(c3c(nc1c(c2)C)nnc3C)CN4CCOCC4)C
FormulaC18 H22 N4 O2
Name6-methoxy-3,8-dimethyl-4-(morpholin-4-ylmethyl)-1H-pyrazolo[3,4-b]quinoline
ChEMBLCHEMBL1939914
DrugBank
ZINCZINC000073240514
PDB chain3ui7 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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PDB3ui7 Discovery of orally active pyrazoloquinolines as potent PDE10 inhibitors for the management of schizophrenia.
Resolution2.28 Å
Binding residue
(original residue number in PDB)		H525 L675 I692 M713 Q726 F729
Binding residue
(residue number reindexed from 1)		H70 L220 I237 M258 Q271 F274
Annotation score1
Binding affinityMOAD: Ki=1nM
PDBbind-CN: -logKd/Ki=9.00,Ki=1nM
BindingDB: Ki=1nM
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:3ui7, PDBe:3ui7, PDBj:3ui7
PDBsum3ui7
PubMed22142545
UniProtQ9Y233|PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=PDE10A)

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