Structure of PDB 3hqw Chain A Binding Site BS02

Receptor Information
>3hqw Chain A (length=303) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PARICRDIELFHFDIGPFENMWPGIFVYMIHRSCGTSCFELEKLCRFIMS
VKKNYRRVPYHNWKHAVTVAHCMYAILQNNNGLFTDLERKGLLIACLCHD
LDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTL
SSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLHNQSHRDR
VIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMM
DRDKRDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLNQWEK
VIR
Ligand information
Ligand IDPF4
InChIInChI=1S/C21H18N2O2S/c1-24-16-9-5-14(6-10-16)19-20(15-7-11-17(25-2)12-8-15)23-21(22-19)18-4-3-13-26-18/h3-13H,1-2H3,(H,22,23)
InChIKeyXBMULXNXJLWLLD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04n2c(c(c1ccc(OC)cc1)nc2c3sccc3)c4ccc(OC)cc4
CACTVS 3.341COc1ccc(cc1)c2[nH]c(nc2c3ccc(OC)cc3)c4sccc4
OpenEye OEToolkits 1.5.0COc1ccc(cc1)c2c(nc([nH]2)c3cccs3)c4ccc(cc4)OC
FormulaC21 H18 N2 O2 S
Name4,5-bis(4-methoxyphenyl)-2-thiophen-2-yl-1H-imidazole
ChEMBLCHEMBL1235237
DrugBankDB08383
ZINCZINC000000860663
PDB chain3hqw 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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PDB3hqw 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)		I682 Y683 F686 P702 M703 E711 V712 G715 Q716 F719 V723
Binding residue
(residue number reindexed from 1)		I228 Y229 F232 P248 M249 E257 V258 G261 Q262 F265 V269
Annotation score1
Binding affinityMOAD: ic50=35nM
PDBbind-CN: -logKd/Ki=7.46,IC50=35nM
BindingDB: IC50=35nM
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:3hqw, PDBe:3hqw, PDBj:3hqw
PDBsum3hqw
PubMed19630403
UniProtQ9QYJ6|PDE10_RAT cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=Pde10a)

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