Structure of PDB 5sih Chain A Binding Site BS02

Receptor Information
>5sih Chain A (length=314) 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
DNLSQWEKVIRGEE
Ligand information
Ligand IDJPF
InChIInChI=1S/C21H21N7S/c1-15-5-4-6-16(13-15)29-20-18-19(24-14-23-18)25-21(26-20)28-11-9-27(10-12-28)17-7-2-3-8-22-17/h2-8,13-14H,9-12H2,1H3,(H,23,24,25,26)
InChIKeyPIOPFGAPEWSFOW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1cccc(Sc2nc(nc3[nH]cnc23)N4CCN(CC4)c5ccccn5)c1
ACDLabs 12.01Cc1cc(ccc1)Sc1nc(nc2[NH]cnc12)N1CCN(CC1)c1ccccn1
OpenEye OEToolkits 2.0.7Cc1cccc(c1)Sc2c3c([nH]cn3)nc(n2)N4CCN(CC4)c5ccccn5
FormulaC21 H21 N7 S
Name6-[(3-methylphenyl)sulfanyl]-2-[4-(pyridin-2-yl)piperazin-1-yl]-9H-purine
ChEMBL
DrugBank
ZINC
PDB chain5sih Chain A Residue 804 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5sih Crystal Structure of a human phosphodiesterase 10 complex
Resolution1.9 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)		I236 Y237 F240 P256 M257 E265 V266 G269 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:5sih, PDBe:5sih, PDBj:5sih
PDBsum5sih
PubMed
UniProtQ9Y233|PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=PDE10A)

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