Structure of PDB 5sj1 Chain A Binding Site BS02

Receptor Information
>5sj1 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 IDJWJ
InChIInChI=1S/C19H20N4O2S2/c1-10(2)25-17-11(3)7-20-15(12(17)4)8-27(24)19-22-13-5-6-14-18(16(13)23-19)26-9-21-14/h5-7,9-10H,8H2,1-4H3,(H,22,23)/t27-/m1/s1
InChIKeyIEJGBUCGEJTHJK-HHHXNRCGSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)Oc1c(C)cnc(C[S](=O)c2[nH]c3c(ccc4ncsc34)n2)c1C
CACTVS 3.385CC(C)Oc1c(C)cnc(C[S@@](=O)c2[nH]c3c(ccc4ncsc34)n2)c1C
OpenEye OEToolkits 2.0.7Cc1cnc(c(c1OC(C)C)C)CS(=O)c2[nH]c3c(n2)ccc4c3scn4
ACDLabs 12.01CC(C)Oc1c(C)c(ncc1C)CS(=O)c1nc2ccc3ncsc3c2[NH]1
FormulaC19 H20 N4 O2 S2
Name7-[(3,5-dimethyl-4-propan-2-yloxy-pyridin-2-yl)methyl-oxidanyl-$l^{3}-sulfanyl]-8~{H}-imidazo[4,5-g][1,3]benzothiazole
ChEMBL
DrugBank
ZINC
PDB chain5sj1 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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PDB5sj1 Crystal Structure of a human phosphodiesterase 10 complex
Resolution2.16 Å
Binding residue
(original residue number in PDB)		I692 Y693 F696 P712 M713 E721 V722 G725 Q726 F729
Binding residue
(residue number reindexed from 1)		I235 Y236 F239 P255 M256 E264 V265 G268 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
View graph for
Biological Process
External links
PDB RCSB:5sj1, PDBe:5sj1, PDBj:5sj1
PDBsum5sj1
PubMed
UniProtQ9Y233|PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=PDE10A)

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