Structure of PDB 4tpp Chain A Binding Site BS02

Receptor Information
>4tpp Chain A (length=305) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFI
MSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLC
HDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFS
TLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHR
DRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIP
MMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQW
EKVIR
Ligand information
Ligand ID35D
InChIInChI=1S/C27H27N5O2/c1-18(33)31-14-12-20(13-15-31)26-27(30-24-9-5-4-8-23(24)29-26)34-21-16-32(17-21)25-11-10-19-6-2-3-7-22(19)28-25/h2-11,20-21H,12-17H2,1H3
InChIKeyVSJCZYGHEFDAJZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(N6CCC(c4nc5c(nc4OC3CN(c1nc2c(cc1)cccc2)C3)cccc5)CC6)C
CACTVS 3.385CC(=O)N1CCC(CC1)c2nc3ccccc3nc2OC4CN(C4)c5ccc6ccccc6n5
OpenEye OEToolkits 1.9.2CC(=O)N1CCC(CC1)c2c(nc3ccccc3n2)OC4CN(C4)c5ccc6ccccc6n5
FormulaC27 H27 N5 O2
Name1-[4-(3-{[1-(quinolin-2-yl)azetidin-3-yl]oxy}quinoxalin-2-yl)piperidin-1-yl]ethanone
ChEMBLCHEMBL3356684
DrugBank
ZINCZINC000096168870
PDB chain4tpp Chain A Residue 1011 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4tpp Synthesis and preliminary biological evaluation of potent and selective 2-(3-alkoxy-1-azetidinyl) quinolines as novel PDE10A inhibitors with improved solubility.
Resolution2.65 Å
Binding residue
(original residue number in PDB)		I682 Y683 P702 M703 E711 G715 Q716 F719
Binding residue
(residue number reindexed from 1)		I230 Y231 P250 M251 E259 G263 Q264 F267
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.59,IC50=2.6nM
BindingDB: IC50=2.6nM
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:4tpp, PDBe:4tpp, PDBj:4tpp
PDBsum4tpp
PubMed25456383
UniProtQ9Y233|PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=PDE10A)

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