Structure of PDB 5shk Chain B Binding Site BS02

Receptor Information
>5shk 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 IDJH6
InChIInChI=1S/C19H15N5/c1-13-5-2-8-17(23-13)24-19-18-15(7-4-10-21-18)16(12-22-19)14-6-3-9-20-11-14/h2-12H,1H3,(H,22,23,24)
InChIKeyPTTACYKBFLIGQP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Cc1cccc(n1)Nc1ncc(c2cccnc21)c1cccnc1
OpenEye OEToolkits 2.0.7Cc1cccc(n1)Nc2c3c(cccn3)c(cn2)c4cccnc4
CACTVS 3.385Cc1cccc(Nc2ncc(c3cccnc3)c4cccnc24)n1
FormulaC19 H15 N5
NameN-(6-methylpyridin-2-yl)-5-(pyridin-3-yl)-1,7-naphthyridin-8-amine
ChEMBL
DrugBank
ZINC
PDB chain5shk Chain B Residue 803 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5shk Crystal Structure of a human phosphodiesterase 10 complex
Resolution2.0 Å
Binding residue
(original residue number in PDB)		L675 S677 T685 T688 A689 Y693 M713 G725 Q726 F729
Binding residue
(residue number reindexed from 1)		L219 S221 T229 T232 A233 Y237 M257 G269 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:5shk, PDBe:5shk, PDBj:5shk
PDBsum5shk
PubMed
UniProtQ9Y233|PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=PDE10A)

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