Structure of PDB 5sjf Chain C Binding Site BS02

Receptor Information
>5sjf Chain C (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 IDK1X
InChIInChI=1S/C23H14F3N5O2/c24-23(25,26)33-16-5-3-4-15(14-16)30-13-10-21(32)22(29-30)20-9-12-28-31(20)19-8-11-27-18-7-2-1-6-17(18)19/h1-14H
InChIKeyIRTJQLAEPPEAQZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc2c(c1)c(ccn2)n3c(ccn3)C4=NN(C=CC4=O)c5cccc(c5)OC(F)(F)F
ACDLabs 12.01FC(F)(F)Oc1cccc(c1)N1C=CC(=O)C(=N1)c1ccnn1c1ccnc2ccccc12
CACTVS 3.385FC(F)(F)Oc1cccc(c1)N2C=CC(=O)C(=N2)c3ccnn3c4ccnc5ccccc45
FormulaC23 H14 F3 N5 O2
Name3-[1-(quinolin-4-yl)-1H-pyrazol-5-yl]-1-[3-(trifluoromethoxy)phenyl]pyridazin-4(1H)-one
ChEMBL
DrugBank
ZINC
PDB chain5sjf Chain C 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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PDB5sjf Crystal Structure of a human phosphodiesterase 10 complex
Resolution2.05 Å
Binding residue
(original residue number in PDB)		H525 L635 L675 F696 Q726 F729
Binding residue
(residue number reindexed from 1)		H68 L178 L218 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:5sjf, PDBe:5sjf, PDBj:5sjf
PDBsum5sjf
PubMed
UniProtQ9Y233|PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=PDE10A)

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