Structure of PDB 4p1r Chain A Binding Site BS02

Receptor Information
>4p1r Chain A (length=318) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTS
CFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDL
ERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVS
ILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQT
GSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGD
EMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPL
LKACRDNLSQWEKVIRGE
Ligand information
Ligand ID2KR
InChIInChI=1S/C19H17N5O/c1-13-5-10-17(21-12-13)22-14-6-8-15(9-7-14)24-18-16(4-3-11-20-18)23-19(24)25-2/h3-12H,1-2H3,(H,21,22)
InChIKeyZAIBUTICQXDSIC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cc1ccc(nc1)Nc2ccc(cc2)n3c4c(cccn4)nc3OC
CACTVS 3.385COc1nc2cccnc2n1c3ccc(Nc4ccc(C)cn4)cc3
ACDLabs 12.01n1cccc2nc(OC)n(c12)c4ccc(Nc3ncc(cc3)C)cc4
FormulaC19 H17 N5 O
NameN-[4-(2-methoxy-3H-imidazo[4,5-b]pyridin-3-yl)phenyl]-5-methylpyridin-2-amine
ChEMBLCHEMBL3287662
DrugBank
ZINCZINC000098208191
PDB chain4p1r Chain A Residue 1020 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4p1r Discovery of Novel Imidazo[4,5-b]pyridines as Potent and Selective Inhibitors of Phosphodiesterase 10A (PDE10A).
Resolution2.243 Å
Binding residue
(original residue number in PDB)		Y683 P702 M703 K708 E711 G715 Q716 F719
Binding residue
(residue number reindexed from 1)		Y242 P261 M262 K267 E270 G274 Q275 F278
Annotation score1
Binding affinityMOAD: ic50=4.1nM
PDBbind-CN: -logKd/Ki=8.39,IC50=4.1nM
BindingDB: IC50=4.1nM
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
View graph for
Biological Process
External links
PDB RCSB:4p1r, PDBe:4p1r, PDBj:4p1r
PDBsum4p1r
PubMed24944747
UniProtQ9Y233|PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=PDE10A)

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