Structure of PDB 5siy Chain C Binding Site BS02

Receptor Information
>5siy Chain C (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 IDJUC
InChIInChI=1S/C25H28FN7O/c1-16-25(28-20-6-4-3-5-19(20)27-16)21-13-23-29-22(32-10-7-17(26)15-32)14-24(33(23)30-21)31(2)18-8-11-34-12-9-18/h3-6,13-14,17-18H,7-12,15H2,1-2H3
InChIKeyXJHYZPHNGDXRJW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c(nc2ccccc2n1)c3cc4nc(cc(n4n3)N(C)C5CCOCC5)N6CC[C@H](C6)F
CACTVS 3.385CN(C1CCOCC1)c2cc(nc3cc(nn23)c4nc5ccccc5nc4C)N6CC[CH](F)C6
CACTVS 3.385CN(C1CCOCC1)c2cc(nc3cc(nn23)c4nc5ccccc5nc4C)N6CC[C@@H](F)C6
OpenEye OEToolkits 2.0.7Cc1c(nc2ccccc2n1)c3cc4nc(cc(n4n3)N(C)C5CCOCC5)N6CCC(C6)F
ACDLabs 12.01CN(c1cc(nc2cc(nn12)c1nc2ccccc2nc1C)N1CCC(F)C1)C1CCOCC1
FormulaC25 H28 F N7 O
Name(8R)-5-[(3R)-3-fluoropyrrolidin-1-yl]-N-methyl-2-(3-methylquinoxalin-2-yl)-N-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine
ChEMBLCHEMBL5315514
DrugBank
ZINC
PDB chain5siy Chain C 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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PDB5siy Crystal Structure of a human phosphodiesterase 10 complex
Resolution2.03 Å
Binding residue
(original residue number in PDB)		S677 I692 Y693 P712 M713 E721 V722 G725 Q726 F729
Binding residue
(residue number reindexed from 1)		S221 I236 Y237 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:5siy, PDBe:5siy, PDBj:5siy
PDBsum5siy
PubMed
UniProtQ9Y233|PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=PDE10A)

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