Structure of PDB 5siq Chain B Binding Site BS02

Receptor Information
>5siq 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 IDJRX
InChIInChI=1S/C21H24N4O2S/c1-3-18-21(23-20-7-5-4-6-19(20)22-18)24-12-14-25(15-13-24)28(26,27)17-10-8-16(2)9-11-17/h4-11H,3,12-15H2,1-2H3
InChIKeyWIAXRTVUAKBHMG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCc1c(nc2ccccc2n1)N3CCN(CC3)S(=O)(=O)c4ccc(cc4)C
ACDLabs 12.01O=S(=O)(c1ccc(C)cc1)N1CCN(CC1)c1nc2ccccc2nc1CC
CACTVS 3.385CCc1nc2ccccc2nc1N3CCN(CC3)[S](=O)(=O)c4ccc(C)cc4
FormulaC21 H24 N4 O2 S
Name2-ethyl-3-[4-(4-methylbenzene-1-sulfonyl)piperazin-1-yl]quinoxaline
ChEMBL
DrugBank
ZINC
PDB chain5siq Chain B Residue 804 [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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PDB5siq Crystal Structure of a human phosphodiesterase 10 complex
Resolution1.97 Å
Binding residue
(original residue number in PDB)		S571 S677 V678 I692 F696 M713 M714 Q726 F729
Binding residue
(residue number reindexed from 1)		S115 S221 V222 I236 F240 M257 M258 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:5siq, PDBe:5siq, PDBj:5siq
PDBsum5siq
PubMed
UniProtQ9Y233|PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=PDE10A)

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