Structure of PDB 4p0n Chain A Binding Site BS01

Receptor Information
>4p0n Chain A (length=307) 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
EKVIRGE
Ligand information
Ligand ID1IS
InChIInChI=1S/C18H17N5OS/c1-24-18-22-14-6-4-8-19-16(14)23(18)12-9-11(10-12)20-17-21-13-5-2-3-7-15(13)25-17/h2-8,11-12H,9-10H2,1H3,(H,20,21)/t11-,12-
InChIKeyQSZCDYHTHAAFAW-HAQNSBGRSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6COc1nc2cccnc2n1C3CC(C3)Nc4nc5ccccc5s4
CACTVS 3.385COc1nc2cccnc2n1[CH]3C[CH](C3)Nc4sc5ccccc5n4
CACTVS 3.385COc1nc2cccnc2n1[C@@H]3C[C@H](C3)Nc4sc5ccccc5n4
ACDLabs 12.01n1c5ccccc5sc1NC4CC(n2c3ncccc3nc2OC)C4
FormulaC18 H17 N5 O S
NameN-[trans-3-(2-methoxy-3H-imidazo[4,5-b]pyridin-3-yl)cyclobutyl]-1,3-benzothiazol-2-amine;
N-((1s,3s)-3-(2-methoxy-3H-imidazo[4,5-b]pyridin-3-yl)cyclobutyl)benzo[d]thiazol-2-amine
ChEMBLCHEMBL3287907
DrugBank
ZINCZINC000169352735
PDB chain4p0n Chain A Residue 801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4p0n Discovery of Novel Imidazo[4,5-b]pyridines as Potent and Selective Inhibitors of Phosphodiesterase 10A (PDE10A).
Resolution2.08 Å
Binding residue
(original residue number in PDB)		I682 Y683 P702 M703 E711 V712 G715 Q716 F719
Binding residue
(residue number reindexed from 1)		I230 Y231 P250 M251 E259 V260 G263 Q264 F267
Annotation score1
Binding affinityMOAD: ic50=0.8nM
PDBbind-CN: -logKd/Ki=8.66,IC50=2.2nM
BindingDB: IC50=0.800000nM
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:4p0n, PDBe:4p0n, PDBj:4p0n
PDBsum4p0n
PubMed24944747
UniProtQ9Y233|PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=PDE10A)

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