Structure of PDB 4dff Chain B Binding Site BS01

Receptor Information
>4dff Chain B (length=277) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYR
RVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGF
SNSYLSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIAT
DLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWP
VTKLTANDIYAEFWAEGDPIPMMDRKKDEVPQGQLGFYNAVAIPCYTTLT
QILPPTEPLLKACRDNLSQWEKVIRGE
Ligand information
Ligand ID0JP
InChIInChI=1S/C16H15N3O2S/c1-20-12-5-10-3-4-19-8-18-15(14-7-17-9-22-14)16(19)11(10)6-13(12)21-2/h5-9H,3-4H2,1-2H3
InChIKeyGFIAXSKRRKHJBD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370COc1cc2CCn3cnc(c4scnc4)c3c2cc1OC
ACDLabs 12.01n1cn4c(c1c2scnc2)c3cc(OC)c(OC)cc3CC4
OpenEye OEToolkits 1.7.6COc1cc2c(cc1OC)-c3c(ncn3CC2)c4cncs4
FormulaC16 H15 N3 O2 S
Name8,9-dimethoxy-1-(1,3-thiazol-5-yl)-5,6-dihydroimidazo[5,1-a]isoquinoline
ChEMBLCHEMBL2017087
DrugBank
ZINCZINC000084616669
PDB chain4dff Chain B Residue 801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4dff The SAR development of dihydroimidazoisoquinoline derivatives as phosphodiesterase 10A inhibitors for the treatment of schizophrenia.
Resolution2.11 Å
Binding residue
(original residue number in PDB)		F696 M713 Q726 F729
Binding residue
(residue number reindexed from 1)		F213 M222 Q234 F237
Annotation score1
Binding affinityMOAD: Ki=35nM
PDBbind-CN: -logKd/Ki=7.46,Ki=35nM
BindingDB: Ki=35nM
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:4dff, PDBe:4dff, PDBj:4dff
PDBsum4dff
PubMed22377514
UniProtQ9Y233|PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=PDE10A)

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