Structure of PDB 3hqy Chain A Binding Site BS02

Receptor Information
>3hqy Chain A (length=305) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NLPARICRDIELFHFDIGPFENMWPGIFVYMIHRSCGTSCFELEKLCRFI
MSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNNGLFTDLERKGLLIACLC
HDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFS
TLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLHNQSHR
DRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIP
MMDRDKRDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLNQW
EKVIR
Ligand information
Ligand IDPF6
InChIInChI=1S/C25H20N4O/c1-2-4-24-19(3-1)5-8-22(28-24)17-30-23-9-6-20(7-10-23)25-21(16-27-29-25)15-18-11-13-26-14-12-18/h1-14,16H,15,17H2,(H,27,29)
InChIKeyRQDDHVVAAJVVKM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc2c(c1)ccc(n2)COc3ccc(cc3)c4c(c[nH]n4)Cc5ccncc5
ACDLabs 10.04n1c5c(ccc1COc4ccc(c2nncc2Cc3ccncc3)cc4)cccc5
CACTVS 3.341C(Oc1ccc(cc1)c2n[nH]cc2Cc3ccncc3)c4ccc5ccccc5n4
FormulaC25 H20 N4 O
Name2-({4-[4-(pyridin-4-ylmethyl)-1H-pyrazol-3-yl]phenoxy}methyl)quinoline
ChEMBLCHEMBL562317
DrugBankDB08384
ZINCZINC000043071709
PDB chain3hqy Chain A Residue 999 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB3hqy Discovery of a Novel Class of Phosphodiesterase 10A Inhibitors and Identification of Clinical Candidate 2-[4-(1-Methyl-4-pyridin-4-yl-1H-pyrazol-3-yl)-phenoxymethyl]-quinoline (PF-2545920) for the Treatment of Schizophrenia
Resolution2.0 Å
Binding residue
(original residue number in PDB)		Y514 H515 L665 S667 I682 Y683 F686 P702 M703 G715 Q716 F719
Binding residue
(residue number reindexed from 1)		Y62 H63 L213 S215 I230 Y231 F234 P250 M251 G263 Q264 F267
Annotation score1
Binding affinityMOAD: ic50=11.5nM
PDBbind-CN: -logKd/Ki=7.94,IC50=11.5nM
BindingDB: IC50=11.5nM
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

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:3hqy, PDBe:3hqy, PDBj:3hqy
PDBsum3hqy
PubMed19630403
UniProtQ9QYJ6|PDE10_RAT cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=Pde10a)

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