Structure of PDB 3ws9 Chain B Binding Site BS02

Receptor Information
>3ws9 Chain B (length=324) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HMSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHR
SCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHT
LFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHF
SQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLE
EMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEF
WAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILP
PTEPLLKACRDNLSQWEKVIRGEE
Ligand information
Ligand IDX4D
InChIInChI=1S/C22H19N5/c1-16-9-10-20-19(14-16)25-22(26(20)17-6-3-2-4-7-17)12-11-21-23-15-18-8-5-13-24-27(18)21/h2-10,13-15H,11-12H2,1H3
InChIKeyUVMQXAHTUGJOHF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01n1c(n2ncccc2c1)CCc5nc3cc(ccc3n5c4ccccc4)C
OpenEye OEToolkits 1.7.6Cc1ccc2c(c1)nc(n2c3ccccc3)CCc4ncc5n4nccc5
CACTVS 3.385Cc1ccc2n(c(CCc3ncc4cccnn34)nc2c1)c5ccccc5
FormulaC22 H19 N5
Name7-[2-(5-methyl-1-phenyl-1H-benzimidazol-2-yl)ethyl]imidazo[1,5-b]pyridazine
ChEMBLCHEMBL3288411
DrugBank
ZINCZINC000098209602
PDB chain3ws9 Chain B Residue 803 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3ws9 Novel benzimidazole derivatives as phosphodiesterase 10A (PDE10A) inhibitors with improved metabolic stability.
Resolution2.99 Å
Binding residue
(original residue number in PDB)		Y693 P712 M713 G725 G728 F729
Binding residue
(residue number reindexed from 1)		Y247 P266 M267 G279 G282 F283
Annotation score1
Binding affinityBindingDB: IC50=92nM
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:3ws9, PDBe:3ws9, PDBj:3ws9
PDBsum3ws9
PubMed24837154
UniProtQ9Y233|PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=PDE10A)

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