Structure of PDB 4tpm Chain A Binding Site BS01

Receptor Information
>4tpm Chain A (length=303) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIM
SVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCH
DLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFST
LSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRD
RVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPM
MDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWE
KVI
Ligand information
Ligand ID35E
InChIInChI=1S/C22H25N5O2/c28-15-16-7-11-26(12-8-16)21-22(24-10-9-23-21)29-18-13-27(14-18)20-6-5-17-3-1-2-4-19(17)25-20/h1-6,9-10,16,18,28H,7-8,11-15H2
InChIKeyVIXNRMUNIQTMQR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1ccc2c(c1)ccc(n2)N3CC(C3)Oc4c(nccn4)N5CCC(CC5)CO
CACTVS 3.385OCC1CCN(CC1)c2nccnc2OC3CN(C3)c4ccc5ccccc5n4
ACDLabs 12.01n4ccnc(OC3CN(c1nc2c(cc1)cccc2)C3)c4N5CCC(CC5)CO
FormulaC22 H25 N5 O2
Name[1-(3-{[1-(quinolin-2-yl)azetidin-3-yl]oxy}pyrazin-2-yl)piperidin-4-yl]methanol
ChEMBLCHEMBL2180767
DrugBank
ZINCZINC000095573846
PDB chain4tpm Chain A Residue 2009 [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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PDB4tpm Synthesis and preliminary biological evaluation of potent and selective 2-(3-alkoxy-1-azetidinyl) quinolines as novel PDE10A inhibitors with improved solubility.
Resolution2.77 Å
Binding residue
(original residue number in PDB)		L665 T675 I682 Y683 P702 M703 E711 V712 G715 F719
Binding residue
(residue number reindexed from 1)		L212 T222 I229 Y230 P249 M250 E258 V259 G262 F266
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.62,IC50=2.4nM
BindingDB: IC50=2.4nM
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

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:4tpm, PDBe:4tpm, PDBj:4tpm
PDBsum4tpm
PubMed25456383
UniProtQ9Y233|PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=PDE10A)

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