Structure of PDB 5sj8 Chain B Binding Site BS02

Receptor Information
>5sj8 Chain B (length=315) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELE
KLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGL
LIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLE
GHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNL
NNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKL
GIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACR
DNLSQWEKVIRGEET
Ligand information
Ligand IDJYA
InChIInChI=1S/C15H15N5O/c1-4-5-12-17-9(2)14-11(8-16)18-10-6-7-13(21-3)19-15(10)20(12)14/h6-7H,4-5H2,1-3H3
InChIKeyGQYPTVVKCVYXLX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCc1nc(c2n1c3c(ccc(n3)OC)nc2C#N)C
ACDLabs 12.01COc1ccc2nc(C#N)c3c(C)nc(CCC)n3c2n1
CACTVS 3.385CCCc1nc(C)c2n1c3nc(OC)ccc3nc2C#N
FormulaC15 H15 N5 O
Name(10S)-2-methoxy-7-methyl-9-propylimidazo[1,5-a]pyrido[3,2-e]pyrazine-6-carbonitrile
ChEMBLCHEMBL1086265
DrugBank
ZINCZINC000049053563
PDB chain5sj8 Chain B Residue 803 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5sj8 Crystal Structure of a human phosphodiesterase 10 complex
Resolution2.49 Å
Binding residue
(original residue number in PDB)		L675 V678 I692 M713 Q726 F729
Binding residue
(residue number reindexed from 1)		L219 V222 I236 M257 Q270 F273
Annotation score1
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:5sj8, PDBe:5sj8, PDBj:5sj8
PDBsum5sj8
PubMed
UniProtQ9Y233|PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=PDE10A)

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