Structure of PDB 3sni Chain A Binding Site BS02

Receptor Information
>3sni Chain A (length=322) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRS
CGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTL
FTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFS
QTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEE
MYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFW
AEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPP
TEPLLKACRDNLSQWEKVIRGE
Ligand information
Ligand ID546
InChIInChI=1S/C18H17N5O/c1-10-7-8-19-9-13(10)17-21-12(3)16-11(2)20-14-5-6-15(24-4)22-18(14)23(16)17/h5-9H,1-4H3
InChIKeyVAYNYSLGOOSRMO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2Cc1ccncc1c2nc(c3n2c4c(ccc(n4)OC)nc3C)C
CACTVS 3.370COc1ccc2nc(C)c3n(c2n1)c(nc3C)c4cnccc4C
ACDLabs 12.01n2c1c(nc(OC)cc1)n4c(c2C)c(nc4c3c(ccnc3)C)C
FormulaC18 H17 N5 O
Name2-methoxy-6,7-dimethyl-9-(4-methylpyridin-3-yl)imidazo[1,5-a]pyrido[3,2-e]pyrazine
ChEMBLCHEMBL1916091
DrugBank
ZINCZINC000073169602
PDB chain3sni Chain A Residue 782 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3sni Highly Potent, Selective, and Orally Active Phosphodiesterase 10A Inhibitors.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		Y514 H515 I682 F686 M703 Q716 F719
Binding residue
(residue number reindexed from 1)		Y77 H78 I245 F249 M266 Q279 F282
Annotation score1
Binding affinityMOAD: ic50=11nM
PDBbind-CN: -logKd/Ki=7.96,IC50=11nM
BindingDB: IC50=11nM
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:3sni, PDBe:3sni, PDBj:3sni
PDBsum3sni
PubMed21988093
UniProtQ9Y233|PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=PDE10A)

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