Structure of PDB 6ke0 Chain A Binding Site BS02

Receptor Information
>6ke0 Chain A (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 IDD7C
InChIInChI=1S/C19H19N7O/c1-11-8-12(2)26-18(20-11)22-16(23-26)9-17(27)25-13(3)10-24-15-7-5-4-6-14(15)21-19(24)25/h4-8,13H,9-10H2,1-3H3/t13-/m0/s1
InChIKeyFWIWLYXORKTJJN-ZDUSSCGKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc(n2c(n1)nc(n2)CC(=O)N3c4nc5ccccc5n4CC3C)C
CACTVS 3.385C[CH]1Cn2c3ccccc3nc2N1C(=O)Cc4nn5c(C)cc(C)nc5n4
OpenEye OEToolkits 2.0.7Cc1cc(n2c(n1)nc(n2)CC(=O)N3c4nc5ccccc5n4C[C@@H]3C)C
CACTVS 3.385C[C@H]1Cn2c3ccccc3nc2N1C(=O)Cc4nn5c(C)cc(C)nc5n4
FormulaC19 H19 N7 O
Name2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-1-[(2S)-2-methyl-1,2-dihydroimidazo[1,2-a]benzimidazol-3-yl]ethanone
ChEMBLCHEMBL4559232
DrugBank
ZINC
PDB chain6ke0 Chain A Residue 803 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6ke0 Synthesis, SAR study, and biological evaluation of novel 2,3-dihydro-1H-imidazo[1,2-a]benzimidazole derivatives as phosphodiesterase 10A inhibitors.
Resolution2.95 Å
Binding residue
(original residue number in PDB)		Y693 P712 M713 G725 F729
Binding residue
(residue number reindexed from 1)		Y247 P266 M267 G279 F283
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.55,IC50=28nM
BindingDB: IC50=69nM
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:6ke0, PDBe:6ke0, PDBj:6ke0
PDBsum6ke0
PubMed31301949
UniProtQ9Y233|PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=PDE10A)

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