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BioLiP

Structure of PDB 2ovy Chain A Binding Site BS02

Receptor Information
>2ovy 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 IDPFJ
InChIInChI=1S/C22H21N5O3/c1-28-19-9-15-18(10-20(19)29-2)24-13-25-22(15)27-8-7-14(12-27)30-21-11-23-16-5-3-4-6-17(16)26-21/h3-6,9-11,13-14H,7-8,12H2,1-2H3/t14-/m1/s1
InChIKeyUBIIFKJMNRPNMT-CQSZACIVSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0COc1cc2c(cc1OC)ncnc2N3CCC(C3)Oc4cnc5ccccc5n4
OpenEye OEToolkits 1.5.0COc1cc2c(cc1OC)ncnc2N3CC[C@H](C3)Oc4cnc5ccccc5n4
ACDLabs 10.04n1cnc(c2cc(OC)c(OC)cc12)N5CCC(Oc3nc4c(nc3)cccc4)C5
CACTVS 3.341COc1cc2ncnc(N3CC[CH](C3)Oc4cnc5ccccc5n4)c2cc1OC
CACTVS 3.341COc1cc2ncnc(N3CC[C@H](C3)Oc4cnc5ccccc5n4)c2cc1OC
FormulaC22 H21 N5 O3
Name6,7-DIMETHOXY-4-[(3R)-3-(QUINOXALIN-2-YLOXY)PYRROLIDIN-1-YL]QUINAZOLINE
ChEMBLCHEMBL219445
DrugBankDB08391
ZINCZINC000014956507
PDB chain2ovy 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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PDB2ovy Discovery of a series of 6,7-dimethoxy-4-pyrrolidylquinazoline PDE10A inhibitors
Resolution1.8 Å
Binding residue
(original residue number in PDB)		F629 L665 F686 M703 Q716 G718 F719 A722 V723
Binding residue
(residue number reindexed from 1)		F177 L213 F234 M251 Q264 G266 F267 A270 V271
Annotation score1
Binding affinityMOAD: Ki=4nM
PDBbind-CN: -logKd/Ki=8.40,Ki=4nM
BindingDB: Ki=4nM
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:2ovy, PDBe:2ovy, PDBj:2ovy
PDBsum2ovy
PubMed17228859
UniProtQ9QYJ6|PDE10_RAT cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=Pde10a)

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