Structure of PDB 3qpp Chain A Binding Site BS02

Receptor Information
>3qpp 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 IDPFW
InChIInChI=1S/C31H30N4O2/c1-36-29-19-28-26(18-30(29)37-17-15-25-14-13-23-10-5-6-12-27(23)34-25)31(33-21-32-28)35-16-7-11-24(20-35)22-8-3-2-4-9-22/h2-6,8-10,12-14,18-19,21,24H,7,11,15-17,20H2,1H3/t24-/m1/s1
InChIKeyMUQUFIBWWXZLNL-XMMPIXPASA-N
SMILES
SoftwareSMILES
ACDLabs 12.01n1cnc6c(c1N3CCCC(c2ccccc2)C3)cc(OCCc4nc5c(cc4)cccc5)c(OC)c6
CACTVS 3.370COc1cc2ncnc(N3CCC[C@H](C3)c4ccccc4)c2cc1OCCc5ccc6ccccc6n5
OpenEye OEToolkits 1.7.0COc1cc2c(cc1OCCc3ccc4ccccc4n3)c(ncn2)[N@]5CCC[C@H](C5)c6ccccc6
CACTVS 3.370COc1cc2ncnc(N3CCC[CH](C3)c4ccccc4)c2cc1OCCc5ccc6ccccc6n5
OpenEye OEToolkits 1.7.0COc1cc2c(cc1OCCc3ccc4ccccc4n3)c(ncn2)N5CCCC(C5)c6ccccc6
FormulaC31 H30 N4 O2
Name7-methoxy-4-[(3S)-3-phenylpiperidin-1-yl]-6-[2-(quinolin-2-yl)ethoxy]quinazoline
ChEMBL
DrugBank
ZINCZINC000043194380
PDB chain3qpp 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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PDB3qpp Use of Structure-Based Design to Discover a Potent, Selective, In Vivo Active Phosphodiesterase 10A Inhibitor Lead Series for the Treatment of Schizophrenia.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		Y683 F686 P702 M703 G715 Q716 F719 V723
Binding residue
(residue number reindexed from 1)		Y231 F234 P250 M251 G263 Q264 F267 V271
Annotation score1
Binding affinityMOAD: ic50=12nM
PDBbind-CN: -logKd/Ki=7.92,IC50=12nM
BindingDB: IC50=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:3qpp, PDBe:3qpp, PDBj:3qpp
PDBsum3qpp
PubMed21650160
UniProtQ9QYJ6|PDE10_RAT cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=Pde10a)

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