Structure of PDB 5sgt Chain B Binding Site BS02

Receptor Information
>5sgt 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 IDIYS
InChIInChI=1S/C25H19N3O4/c1-32-17-12-10-16(11-13-17)28-22(26-21-9-5-4-8-20(21)25(28)31)14-15-27-23(29)18-6-2-3-7-19(18)24(27)30/h2-13H,14-15H2,1H3
InChIKeyZIRMIZXHXVTMLL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1ccc(cc1)N2C(=Nc3ccccc3C2=O)CCN4C(=O)c5ccccc5C4=O
CACTVS 3.385COc1ccc(cc1)N2C(=O)c3ccccc3N=C2CCN4C(=O)c5ccccc5C4=O
ACDLabs 12.01COc1ccc(cc1)N1C(=O)c2ccccc2N=C1CCN1C(=O)c2ccccc2C1=O
FormulaC25 H19 N3 O4
Name2-{2-[3-(4-methoxyphenyl)-4-oxo-3,4-dihydroquinazolin-2-yl]ethyl}-1H-isoindole-1,3(2H)-dione
ChEMBLCHEMBL2180424
DrugBank
ZINCZINC000001212075
PDB chain5sgt 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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PDB5sgt Crystal Structure of a human phosphodiesterase 10 complex
Resolution2.26 Å
Binding residue
(original residue number in PDB)		L675 Y693 F696 M713 E721 G725 G728 F729 V733
Binding residue
(residue number reindexed from 1)		L219 Y237 F240 M257 E265 G269 G272 F273 V277
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:5sgt, PDBe:5sgt, PDBj:5sgt
PDBsum5sgt
PubMed
UniProtQ9Y233|PDE10_HUMAN cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Gene Name=PDE10A)

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