Structure of PDB 5sjm Chain A Binding Site BS02

Receptor Information
>5sjm Chain A (length=313) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEK
LCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLL
IACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEG
HNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLN
NQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLG
IQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRD
NLSQWEKVIRGEE
Ligand information
Ligand IDK4L
InChIInChI=1S/C18H16N2O/c21-18-16(7-6-14-4-2-1-3-5-14)12-17(13-20-18)15-8-10-19-11-9-15/h1-5,8-13,16H,6-7H2/t16-/m0/s1
InChIKeyRPEDLFZNHFQEBJ-INIZCTEOSA-N
SMILES
SoftwareSMILES
CACTVS 3.385O=C1N=CC(=C[C@@H]1CCc2ccccc2)c3ccncc3
OpenEye OEToolkits 2.0.7c1ccc(cc1)CCC2C=C(C=NC2=O)c3ccncc3
ACDLabs 12.01O=C1N=CC(=CC1CCc1ccccc1)c1ccncc1
CACTVS 3.385O=C1N=CC(=C[CH]1CCc2ccccc2)c3ccncc3
FormulaC18 H16 N2 O
Name(5S)-5-(2-phenylethyl)[3,4'-bipyridin]-6(5H)-one
ChEMBL
DrugBank
ZINC
PDB chain5sjm Chain A 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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PDB5sjm Crystal Structure of a human phosphodiesterase 10 complex
Resolution2.3 Å
Binding residue
(original residue number in PDB)		S677 V678 I692 Y693 F696 Q726 F729
Binding residue
(residue number reindexed from 1)		S220 V221 I235 Y236 F239 Q269 F272
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

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:5sjm, PDBe:5sjm, PDBj:5sjm
PDBsum5sjm
PubMed
UniProtQ9Y233|PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=PDE10A)

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