Structure of PDB 5sgx Chain D Binding Site BS02

Receptor Information
>5sgx Chain D (length=314) 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
RDNLSQWEKVIRGE
Ligand information
Ligand IDIZH
InChIInChI=1S/C17H21F3N8/c1-10-9-21-11(2)28-15(10)22-13(24-28)6-7-14-23-16(25-26(14)3)27-8-4-5-12(27)17(18,19)20/h9,12H,4-8H2,1-3H3
InChIKeyIYOBWTXUXXCLEH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cnc(n2c1nc(n2)CCc3nc(nn3C)N4CCC[C@@H]4C(F)(F)F)C
ACDLabs 12.01FC(F)(F)C1CCCN1c1nc(CCc2nc3c(C)cnc(C)n3n2)n(C)n1
CACTVS 3.385Cn1nc(nc1CCc2nn3c(C)ncc(C)c3n2)N4CCC[C@@H]4C(F)(F)F
CACTVS 3.385Cn1nc(nc1CCc2nn3c(C)ncc(C)c3n2)N4CCC[CH]4C(F)(F)F
OpenEye OEToolkits 2.0.7Cc1cnc(n2c1nc(n2)CCc3nc(nn3C)N4CCCC4C(F)(F)F)C
FormulaC17 H21 F3 N8
Name(4S)-5,8-dimethyl-2-(2-{1-methyl-3-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]-1H-1,2,4-triazol-5-yl}ethyl)[1,2,4]triazolo[1,5-c]pyrimidine
ChEMBL
DrugBank
ZINC
PDB chain5sgx Chain D 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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PDB5sgx Crystal Structure of a human phosphodiesterase 10 complex
Resolution1.93 Å
Binding residue
(original residue number in PDB)		I692 Y693 F696 P712 M713 E721 G725 Q726 F729
Binding residue
(residue number reindexed from 1)		I237 Y238 F241 P257 M258 E266 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

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Molecular Function
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Biological Process
External links
PDB RCSB:5sgx, PDBe:5sgx, PDBj:5sgx
PDBsum5sgx
PubMed
UniProtQ9Y233|PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=PDE10A)

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