Structure of PDB 5si8 Chain B Binding Site BS02

Receptor Information
>5si8 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 IDJMU
InChIInChI=1S/C24H21N7O3/c1-29-14-18(24(33)30-7-9-34-10-8-30)22(28-29)23(32)27-19-11-21-26-20(16-5-3-2-4-6-16)15-31(21)13-17(19)12-25/h2-6,11,13-15H,7-10H2,1H3,(H,27,32)
InChIKeyAUIFPDZDQMKKNE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cn1cc(c(n1)C(=O)Nc2cc3nc(cn3cc2C#N)c4ccccc4)C(=O)N5CCOCC5
ACDLabs 12.01O=C(c1cn(C)nc1C(=O)Nc1cc2nc(cn2cc1C#N)c1ccccc1)N1CCOCC1
CACTVS 3.385Cn1cc(C(=O)N2CCOCC2)c(n1)C(=O)Nc3cc4nc(cn4cc3C#N)c5ccccc5
FormulaC24 H21 N7 O3
NameN-[(4R)-6-cyano-2-phenylimidazo[1,2-a]pyridin-7-yl]-1-methyl-4-(morpholine-4-carbonyl)-1H-pyrazole-3-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain5si8 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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PDB5si8 Crystal Structure of a human phosphodiesterase 10 complex
Resolution2.1 Å
Binding residue
(original residue number in PDB)		H525 S677 I692 Y693 F696 P712 M713 E721 G725 Q726 F729
Binding residue
(residue number reindexed from 1)		H69 S221 I236 Y237 F240 P256 M257 E265 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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5si8, PDBe:5si8, PDBj:5si8
PDBsum5si8
PubMed
UniProtQ9Y233|PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=PDE10A)

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