Structure of PDB 3sn7 Chain B Binding Site BS01

Receptor Information
>3sn7 Chain B (length=310) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HMSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHR
SCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHT
LFTDLERKGLLIACLCHDLDHRGFSNSYTSTMEQHHFSQTVSILQLEGHN
IFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQ
SHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQ
PIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNL
SQWEKVIRGE
Ligand information
Ligand ID540
InChIInChI=1S/C19H17FN4O/c1-10-9-21-6-5-14(10)19-23-12(3)18-11(2)22-17-15(24(18)19)7-13(20)8-16(17)25-4/h5-9H,1-4H3
InChIKeyJGRMMBRYUDVUAI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2Cc1cnccc1c2nc(c3n2c4cc(cc(c4nc3C)OC)F)C
CACTVS 3.370COc1cc(F)cc2n3c(nc(C)c3c(C)nc12)c4ccncc4C
ACDLabs 12.01Fc4cc3c(nc(c2c(nc(c1ccncc1C)n23)C)C)c(OC)c4
FormulaC19 H17 F N4 O
Name8-fluoro-6-methoxy-3,4-dimethyl-1-(3-methylpyridin-4-yl)imidazo[1,5-a]quinoxaline
ChEMBLCHEMBL1916113
DrugBank
ZINCZINC000072315641
PDB chain3sn7 Chain B Residue 780 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3sn7 Highly Potent, Selective, and Orally Active Phosphodiesterase 10A Inhibitors.
Resolution1.82 Å
Binding residue
(original residue number in PDB)		H515 L665 I682 Y683 F686 Q716 F719
Binding residue
(residue number reindexed from 1)		H79 L216 I233 Y234 F237 Q267 F270
Annotation score1
Binding affinityMOAD: ic50=0.7nM
BindingDB: IC50=0.700000nM
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:3sn7, PDBe:3sn7, PDBj:3sn7
PDBsum3sn7
PubMed21988093
UniProtQ9Y233|PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=PDE10A)

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