Structure of PDB 4ddl Chain B Binding Site BS02

Receptor Information
>4ddl Chain B (length=308) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRF
IMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACL
CHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIF
STLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSH
RDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPI
PMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQ
WEKVIRGE
Ligand information
Ligand ID0JQ
InChIInChI=1S/C24H30N4O3/c1-15-10-16(13-25-23(15)28-8-6-17(7-9-28)24(2,3)29)19-14-26-27-20-12-22(31-5)21(30-4)11-18(19)20/h10-14,17,29H,6-9H2,1-5H3
InChIKeyPPAWFHDEPAUENY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01n3cc(c1c2cc(OC)c(OC)cc2nnc1)cc(c3N4CCC(CC4)C(O)(C)C)C
OpenEye OEToolkits 1.7.6Cc1cc(cnc1N2CCC(CC2)C(C)(C)O)c3cnnc4c3cc(c(c4)OC)OC
CACTVS 3.370COc1cc2nncc(c3cnc(N4CCC(CC4)C(C)(C)O)c(C)c3)c2cc1OC
FormulaC24 H30 N4 O3
Name2-{1-[5-(6,7-dimethoxycinnolin-4-yl)-3-methylpyridin-2-yl]piperidin-4-yl}propan-2-ol
ChEMBLCHEMBL1956250
DrugBank
ZINCZINC000059050114
PDB chain4ddl Chain B Residue 811 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4ddl Discovery of potent, selective, and metabolically stable 4-(pyridin-3-yl)cinnolines as novel phosphodiesterase 10A (PDE10A) inhibitors.
Resolution2.07 Å
Binding residue
(original residue number in PDB)		S563 L625 L665 F686 M703 Q716 F719
Binding residue
(residue number reindexed from 1)		S112 L174 L214 F235 M252 Q265 F268
Annotation score1
Binding affinityMOAD: ic50=4.9nM
BindingDB: IC50=4.9nM
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:4ddl, PDBe:4ddl, PDBj:4ddl
PDBsum4ddl
PubMed22365755
UniProtQ9Y233|PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=PDE10A)

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