Structure of PDB 5skq Chain B Binding Site BS02

Receptor Information
>5skq 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 IDKIE
InChIInChI=1S/C14H14FN5S/c1-3-20(2)14-18-12-11(16-8-17-12)13(19-14)21-10-6-4-9(15)5-7-10/h4-8H,3H2,1-2H3,(H,16,17,18,19)
InChIKeyYHHMOYJBLDDZLY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCN(C)c1nc(Sc2ccc(F)cc2)c3[nH]cnc3n1
OpenEye OEToolkits 2.0.7CCN(C)c1nc2c(c(n1)Sc3ccc(cc3)F)[nH]cn2
ACDLabs 12.01Fc1ccc(cc1)Sc1nc(nc2nc[NH]c12)N(C)CC
FormulaC14 H14 F N5 S
NameN-ethyl-6-[(4-fluorophenyl)sulfanyl]-N-methyl-7H-purin-2-amine
ChEMBL
DrugBank
ZINC
PDB chain5skq 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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PDB5skq Crystal Structure of a human phosphodiesterase 10 complex
Resolution2.0 Å
Binding residue
(original residue number in PDB)		M713 Q726 F729
Binding residue
(residue number reindexed from 1)		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

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Molecular Function
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Biological Process
External links
PDB RCSB:5skq, PDBe:5skq, PDBj:5skq
PDBsum5skq
PubMed
UniProtQ9Y233|PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=PDE10A)

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