Structure of PDB 5six Chain A Binding Site BS01

Receptor Information
>5six Chain A (length=316) 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
DNLSQWEKVIRGEETA
Ligand information
Ligand IDJU6
InChIInChI=1S/C24H26FN7O/c1-15-24(28-19-5-3-2-4-18(19)26-15)20-12-22-29-21(31-9-6-16(25)14-31)13-23(32(22)30-20)27-17-7-10-33-11-8-17/h2-5,12-13,16-17,27H,6-11,14H2,1H3
InChIKeyWJHNQPZRFNFKBI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c(nc2ccccc2n1)c3cc4nc(cc(n4n3)NC5CCOCC5)N6CCC(C6)F
OpenEye OEToolkits 2.0.7Cc1c(nc2ccccc2n1)c3cc4nc(cc(n4n3)NC5CCOCC5)N6CC[C@H](C6)F
CACTVS 3.385Cc1nc2ccccc2nc1c3cc4nc(cc(NC5CCOCC5)n4n3)N6CC[CH](F)C6
CACTVS 3.385Cc1nc2ccccc2nc1c3cc4nc(cc(NC5CCOCC5)n4n3)N6CC[C@@H](F)C6
ACDLabs 12.01FC1CCN(C1)c1cc(NC2CCOCC2)n2nc(cc2n1)c1nc2ccccc2nc1C
FormulaC24 H26 F N7 O
Name(8S)-5-[(3S)-3-fluoropyrrolidin-1-yl]-2-(3-methylquinoxalin-2-yl)-N-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine
ChEMBL
DrugBank
ZINC
PDB chain5six Chain A Residue 801 [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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PDB5six Crystal Structure of a human phosphodiesterase 10 complex
Resolution2.29 Å
Binding residue
(original residue number in PDB)		I692 Y693 P712 M713 E721 G725 Q726 F729
Binding residue
(residue number reindexed from 1)		I236 Y237 P256 M257 E265 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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5six, PDBe:5six, PDBj:5six
PDBsum5six
PubMed
UniProtQ9Y233|PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=PDE10A)

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