Structure of PDB 5ske Chain A Binding Site BS02

Receptor Information
>5ske 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 IDKF3
InChIInChI=1S/C20H19F3N6O2/c1-19(2,3)18-26-10-15(27-13-8-24-11-25-9-13)16(29-18)17(30)28-12-5-4-6-14(7-12)31-20(21,22)23/h4-11,27H,1-3H3,(H,28,30)
InChIKeyFANWTWSOWRMEEV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)(C)c1ncc(c(n1)C(=O)Nc2cccc(c2)OC(F)(F)F)Nc3cncnc3
CACTVS 3.385CC(C)(C)c1ncc(Nc2cncnc2)c(n1)C(=O)Nc3cccc(OC(F)(F)F)c3
ACDLabs 12.01CC(C)(C)c1nc(C(=O)Nc2cccc(OC(F)(F)F)c2)c(cn1)Nc1cncnc1
FormulaC20 H19 F3 N6 O2
Name2-tert-butyl-5-[(pyrimidin-5-yl)amino]-N-[3-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain5ske Chain A 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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PDB5ske Crystal Structure of a human phosphodiesterase 10 complex
Resolution2.2 Å
Binding residue
(original residue number in PDB)		H525 S677 A689 M713 Q726 F729
Binding residue
(residue number reindexed from 1)		H68 S220 A232 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
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Biological Process
External links
PDB RCSB:5ske, PDBe:5ske, PDBj:5ske
PDBsum5ske
PubMed
UniProtQ9Y233|PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=PDE10A)

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