Structure of PDB 3hqz Chain A Binding Site BS02

Receptor Information
>3hqz 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 IDPF8
InChIInChI=1S/C24H18N4O/c1-2-4-23-18(3-1)5-8-20(27-23)16-29-21-9-6-19(7-10-21)24-22(15-26-28-24)17-11-13-25-14-12-17/h1-15H,16H2,(H,26,28)
InChIKeyVRWJZGHUCOFGPZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04n5ccc(c1c(nnc1)c4ccc(OCc2nc3c(cc2)cccc3)cc4)cc5
OpenEye OEToolkits 1.5.0c1ccc2c(c1)ccc(n2)COc3ccc(cc3)c4c(c[nH]n4)c5ccncc5
CACTVS 3.341C(Oc1ccc(cc1)c2n[nH]cc2c3ccncc3)c4ccc5ccccc5n4
FormulaC24 H18 N4 O
Name2-{[4-(4-pyridin-4-yl-1H-pyrazol-3-yl)phenoxy]methyl}quinoline
ChEMBLCHEMBL560377
DrugBankDB08386
ZINCZINC000035931586
PDB chain3hqz 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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PDB3hqz 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
Resolution1.7 Å
Binding residue
(original residue number in PDB)		Y514 L665 Y683 F686 P702 M703 K708 E711 V712 G715 Q716 F719
Binding residue
(residue number reindexed from 1)		Y62 L213 Y231 F234 P250 M251 K256 E259 V260 G263 Q264 F267
Annotation score1
Binding affinityMOAD: ic50=0.42nM
PDBbind-CN: -logKd/Ki=9.38,IC50=0.42nM
BindingDB: IC50=0.42nM
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:3hqz, PDBe:3hqz, PDBj:3hqz
PDBsum3hqz
PubMed19630403
UniProtQ9QYJ6|PDE10_RAT cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=Pde10a)

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