Structure of PDB 5sif Chain A Binding Site BS02

Receptor Information
>5sif 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 IDJOO
InChIInChI=1S/C20H14F2N4O3S/c1-30(28,29)15-4-2-3-14(12-15)25-10-8-19(27)20(24-25)17-7-9-23-26(17)18-11-13(21)5-6-16(18)22/h2-12H,1H3
InChIKeyIGNVDUCPAMHXJG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01CS(=O)(=O)c1cccc(c1)N1C=CC(=O)C(=N1)c1ccnn1c1cc(F)ccc1F
OpenEye OEToolkits 2.0.7CS(=O)(=O)c1cccc(c1)N2C=CC(=O)C(=N2)c3ccnn3c4cc(ccc4F)F
CACTVS 3.385C[S](=O)(=O)c1cccc(c1)N2C=CC(=O)C(=N2)c3ccnn3c4cc(F)ccc4F
FormulaC20 H14 F2 N4 O3 S
Name3-[1-(2,5-difluorophenyl)-1H-pyrazol-5-yl]-1-[3-(methanesulfonyl)phenyl]pyridazin-4(1H)-one
ChEMBL
DrugBank
ZINC
PDB chain5sif Chain A Residue 805 [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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PDB5sif Crystal Structure of a human phosphodiesterase 10 complex
Resolution2.2 Å
Binding residue
(original residue number in PDB)		L675 I692 F696 M713 Q726 F729
Binding residue
(residue number reindexed from 1)		L218 I235 F239 M256 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
View graph for
Biological Process
External links
PDB RCSB:5sif, PDBe:5sif, PDBj:5sif
PDBsum5sif
PubMed
UniProtQ9Y233|PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=PDE10A)

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