Structure of PDB 5sh9 Chain B Binding Site BS02

Receptor Information
>5sh9 Chain B (length=316) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
WQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFEL
EKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKG
LLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQL
EGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLN
LNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKK
LGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKAC
RDNLSQWEKVIRGEET
Ligand information
Ligand IDJAP
InChIInChI=1S/C16H21FN8/c1-10-8-18-11(2)15-19-13(21-25(10)15)4-5-14-20-16(22-23(14)3)24-7-6-12(17)9-24/h8,12H,4-7,9H2,1-3H3
InChIKeyAAQDTTZBZQZYLT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Cn1nc(nc1CCc1nc2c(C)ncc(C)n2n1)N1CC(F)CC1
CACTVS 3.385Cn1nc(nc1CCc2nn3c(C)cnc(C)c3n2)N4CC[CH](F)C4
OpenEye OEToolkits 2.0.7Cc1cnc(c2n1nc(n2)CCc3nc(nn3C)N4CCC(C4)F)C
CACTVS 3.385Cn1nc(nc1CCc2nn3c(C)cnc(C)c3n2)N4CC[C@@H](F)C4
OpenEye OEToolkits 2.0.7Cc1cnc(c2n1nc(n2)CCc3nc(nn3C)N4CC[C@H](C4)F)C
FormulaC16 H21 F N8
Name(4S)-2-(2-{3-[(3R)-3-fluoropyrrolidin-1-yl]-1-methyl-1H-1,2,4-triazol-5-yl}ethyl)-5,8-dimethyl[1,2,4]triazolo[1,5-a]pyrazine
ChEMBL
DrugBank
ZINC
PDB chain5sh9 Chain B 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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PDB5sh9 Crystal Structure of a human phosphodiesterase 10 complex
Resolution2.06 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)		I237 Y238 F241 P257 M258 E266 V267 G270 Q271 F274
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:5sh9, PDBe:5sh9, PDBj:5sh9
PDBsum5sh9
PubMed
UniProtQ9Y233|PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=PDE10A)

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