Structure of PDB 2ovv Chain A Binding Site BS02

Receptor Information
>2ovv Chain A (length=304) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LPARICRDIELFHFDIGPFENMWPGIFVYMIHRSCGTSCFELEKLCRFIM
SVKKNYRRVPYHNWKHAVTVAHCMYAILQNNNGLFTDLERKGLLIACLCH
DLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFST
LSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLHNQSHRD
RVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPM
MDRDKRDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLNQWE
KVIR
Ligand information
Ligand IDPFH
InChIInChI=1S/C24H23N3O3/c1-28-22-12-20-21(13-23(22)29-2)25-15-26-24(20)27-10-9-19(14-27)30-18-8-7-16-5-3-4-6-17(16)11-18/h3-8,11-13,15,19H,9-10,14H2,1-2H3/t19-/m1/s1
InChIKeyUPTQSRGSSJRBKJ-LJQANCHMSA-N
SMILES
SoftwareSMILES
CACTVS 3.341COc1cc2ncnc(N3CC[C@H](C3)Oc4ccc5ccccc5c4)c2cc1OC
CACTVS 3.341COc1cc2ncnc(N3CC[CH](C3)Oc4ccc5ccccc5c4)c2cc1OC
OpenEye OEToolkits 1.5.0COc1cc2c(cc1OC)ncnc2[N@]3CC[C@H](C3)Oc4ccc5ccccc5c4
ACDLabs 10.04n1cnc(c2cc(OC)c(OC)cc12)N5CCC(Oc4cc3ccccc3cc4)C5
OpenEye OEToolkits 1.5.0COc1cc2c(cc1OC)ncnc2N3CCC(C3)Oc4ccc5ccccc5c4
FormulaC24 H23 N3 O3
Name6,7-DIMETHOXY-4-[(3R)-3-(2-NAPHTHYLOXY)PYRROLIDIN-1-YL]QUINAZOLINE
ChEMBLCHEMBL410834
DrugBankDB08389
ZINCZINC000014956477
PDB chain2ovv 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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PDB2ovv Discovery of a series of 6,7-dimethoxy-4-pyrrolidylquinazoline PDE10A inhibitors
Resolution2.0 Å
Binding residue
(original residue number in PDB)		F629 L665 F686 Q716 G718 F719 V723
Binding residue
(residue number reindexed from 1)		F176 L212 F233 Q263 G265 F266 V270
Annotation score1
Binding affinityMOAD: Ki=12nM
PDBbind-CN: -logKd/Ki=7.92,Ki=12nM
BindingDB: Ki=12nM
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:2ovv, PDBe:2ovv, PDBj:2ovv
PDBsum2ovv
PubMed17228859
UniProtQ9QYJ6|PDE10_RAT cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=Pde10a)

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