Structure of PDB 3hr1 Chain A Binding Site BS01

Receptor Information
>3hr1 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 IDPF9
InChIInChI=1S/C25H20N4O/c1-29-16-23(18-12-14-26-15-13-18)25(28-29)20-7-10-22(11-8-20)30-17-21-9-6-19-4-2-3-5-24(19)27-21/h2-16H,17H2,1H3
InChIKeyAZEXWHKOMMASPA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cn1cc(c2ccncc2)c(n1)c3ccc(OCc4ccc5ccccc5n4)cc3
ACDLabs 10.04n1c5c(ccc1COc4ccc(c3nn(cc3c2ccncc2)C)cc4)cccc5
OpenEye OEToolkits 1.5.0Cn1cc(c(n1)c2ccc(cc2)OCc3ccc4ccccc4n3)c5ccncc5
FormulaC25 H20 N4 O
Name2-{[4-(1-methyl-4-pyridin-4-yl-1H-pyrazol-3-yl)phenoxy]methyl}quinoline
ChEMBLCHEMBL562318
DrugBankDB08387
ZINCZINC000035859742
PDB chain3hr1 Chain A Residue 999 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3hr1 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
Resolution1.53 Å
Binding residue
(original residue number in PDB)		L665 Y683 F686 P702 M703 K708 E711 V712 G715 Q716 F719
Binding residue
(residue number reindexed from 1)		L213 Y231 F234 P250 M251 K256 E259 V260 G263 Q264 F267
Annotation score1
Binding affinityMOAD: ic50=0.37nM
PDBbind-CN: -logKd/Ki=9.43,IC50=0.37nM
BindingDB: IC50=0.5nM,Ki=0.17nM
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:3hr1, PDBe:3hr1, PDBj:3hr1
PDBsum3hr1
PubMed19630403
UniProtQ9QYJ6|PDE10_RAT cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=Pde10a)

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