Structure of PDB 5sjo Chain B Binding Site BS02

Receptor Information
>5sjo 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 IDK79
InChIInChI=1S/C20H11F5N4O2/c21-12-4-5-16(15(22)10-12)29-17(6-8-26-29)19-18(30)7-9-28(27-19)13-2-1-3-14(11-13)31-20(23,24)25/h1-11H
InChIKeyCNHLFTIEEHORNI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(cc(c1)OC(F)(F)F)N2C=CC(=O)C(=N2)c3ccnn3c4ccc(cc4F)F
CACTVS 3.385Fc1ccc(n2nccc2C3=NN(C=CC3=O)c4cccc(OC(F)(F)F)c4)c(F)c1
ACDLabs 12.01FC(F)(F)Oc1cccc(c1)N1C=CC(=O)C(=N1)c1ccnn1c1ccc(F)cc1F
FormulaC20 H11 F5 N4 O2
Name3-[1-(2,4-difluorophenyl)-1H-pyrazol-5-yl]-1-[3-(trifluoromethoxy)phenyl]pyridazin-4(1H)-one
ChEMBL
DrugBank
ZINC
PDB chain5sjo Chain B Residue 809 [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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PDB5sjo Crystal Structure of a human phosphodiesterase 10 complex
Resolution2.1 Å
Binding residue
(original residue number in PDB)		Y524 H525 I692 F696 M713 Q726 F729
Binding residue
(residue number reindexed from 1)		Y68 H69 I236 F240 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

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:5sjo, PDBe:5sjo, PDBj:5sjo
PDBsum5sjo
PubMed
UniProtQ9Y233|PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=PDE10A)

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