Structure of PDB 5sjj Chain B Binding Site BS02

Receptor Information
>5sjj 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 IDK3O
InChIInChI=1S/C15H14F3N5/c1-2-20-12-11-10(7-21-13(11)23-14(19)22-12)8-4-3-5-9(6-8)15(16,17)18/h3-7H,2H2,1H3,(H4,19,20,21,22,23)
InChIKeyKYUVULCVGJSWCR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCNc1nc(N)nc2[nH]cc(c3cccc(c3)C(F)(F)F)c12
ACDLabs 12.01FC(F)(F)c1cccc(c1)c1c[NH]c2nc(N)nc(NCC)c21
OpenEye OEToolkits 2.0.7CCNc1c2c(c[nH]c2nc(n1)N)c3cccc(c3)C(F)(F)F
FormulaC15 H14 F3 N5
NameN~4~-ethyl-5-[3-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
ChEMBL
DrugBank
ZINC
PDB chain5sjj 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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PDB5sjj Crystal Structure of a human phosphodiesterase 10 complex
Resolution2.1 Å
Binding residue
(original residue number in PDB)		L675 F696 M713 Q726 F729
Binding residue
(residue number reindexed from 1)		L219 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:5sjj, PDBe:5sjj, PDBj:5sjj
PDBsum5sjj
PubMed
UniProtQ9Y233|PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=PDE10A)

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