Structure of PDB 5skp Chain A Binding Site BS02

Receptor Information
>5skp 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 IDKI8
InChIInChI=1S/C24H24N4O2S/c1-17-19-16-22(31-24(19)28(25-17)18-8-4-3-5-9-18)23(29)27-14-12-26(13-15-27)20-10-6-7-11-21(20)30-2/h3-11,16H,12-15H2,1-2H3
InChIKeyBWFNMEVYLTWLDQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01COc1ccccc1N1CCN(CC1)C(=O)c1cc2c(C)nn(c3ccccc3)c2s1
OpenEye OEToolkits 2.0.7Cc1c2cc(sc2n(n1)c3ccccc3)C(=O)N4CCN(CC4)c5ccccc5OC
CACTVS 3.385COc1ccccc1N2CCN(CC2)C(=O)c3sc4n(nc(C)c4c3)c5ccccc5
FormulaC24 H24 N4 O2 S
Name[4-(2-methoxyphenyl)piperazin-1-yl](3-methyl-1-phenyl-1H-thieno[2,3-c]pyrazol-5-yl)methanone
ChEMBL
DrugBank
ZINCZINC000002434492
PDB chain5skp 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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PDB5skp Crystal Structure of a human phosphodiesterase 10 complex
Resolution2.0 Å
Binding residue
(original residue number in PDB)		F639 V678 I692 M713 Q726 F729
Binding residue
(residue number reindexed from 1)		F183 V222 I236 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:5skp, PDBe:5skp, PDBj:5skp
PDBsum5skp
PubMed
UniProtQ9Y233|PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=PDE10A)

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